Chol-8(14)-en-24-oicacid, 3,12-dihydroxy-, (3a,5b,12a)

Modify Date: 2025-08-27 15:48:48

Chol-8(14)-en-24-oicacid, 3,12-dihydroxy-, (3a,5b,12a) structure	Common Name	Chol-8(14)-en-24-oicacid, 3,12-dihydroxy-, (3a,5b,12a)
	CAS Number	641-81-6	Molecular Weight	390.56
	Density	1.17g/cm3	Boiling Point	560.5ºC at 760 mmHg
	Molecular Formula	C₂₄H₃₈O₄	Melting Point	175-176ºC(lit.)
	MSDS	N/A	Flash Point	306.8ºC

Use of Chol-8(14)-en-24-oicacid, 3,12-dihydroxy-, (3a,5b,12a)

Apocholic acid, a Bile acid, is an endogenous metabolite[1].

Summary: Chol-8(14)-en-24-oic acid, 3,12-dihydroxy-, (3a,5b,12a)-, Chinese name: 变胆酸, CAS number: 641-81-6, molecular formula: C24H38O4, molecular weight: 390.56. For research-use only, not for medical or clinical usage.

This table lists Chinese names, IUPAC names and various aliases of this chemical substance.

Name	(4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Synonym	More Synonyms

This table contains bioactivity, target information and biological‑assay experimental data of this compound.

Description	Apocholic acid, a Bile acid, is an endogenous metabolite[1].
Related Catalog	Research Areas >> Metabolic Disease
References	[1]. Liqing He, et al. Metabolic Profiling of Bile Acids in the Urine of Patients with Alcohol-Associated Liver Disease. Hepatol Commun. 2021 Jan 20;5(5):798-811.

This table shows physicochemical parameters including melting point, boiling point, density, solubility and optical rotation. Missing data is marked as N/A.

Density	1.17g/cm3
Boiling Point	560.5ºC at 760 mmHg
Melting Point	175-176ºC(lit.)
Molecular Formula	C₂₄H₃₈O₄
Molecular Weight	390.56
Flash Point	306.8ºC
Exact Mass	390.27700
PSA	77.76000
LogP	4.54210
Index of Refraction	1.567
InChIKey	XWJTYEGVQBFZHI-IMPNNSMHSA-N
SMILES	CC(CCC(=O)O)C1CCC2=C3CCC4CC(O)CCC4(C)C3CC(O)C21C

This table summarizes toxicological test data, acute & chronic toxicity and ecological hazard parameters for this chemical.

CHEMICAL IDENTIFICATION

RTECS NUMBER :: FZ5075000

CHEMICAL NAME :: 5-beta-Chol-8(14)-en-24-oic acid, 3-alpha,12-alpha-dihydroxy-

CAS REGISTRY NUMBER :: 641-81-6

BEILSTEIN REFERENCE NO. :: 3222755

LAST UPDATED :: 199612

DATA ITEMS CITED :: 1

MOLECULAR FORMULA :: C24-H38-O4

MOLECULAR WEIGHT :: 390.62

WISWESSER LINE NOTATION :: L E5 B666TJ A1 DQ E1 FY1&2VQ OQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Subcutaneous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 200 mg/kg/13W-I

TOXIC EFFECTS :: Tumorigenic - equivocal tumorigenic agent by RTECS criteria Tumorigenic - tumors at site of application

REFERENCE :: NATUAS Nature. (Nature Subscription Dept., POB 1018, Manasguan, NJ 08736) V.1- 1869- Volume(issue)/page/year: 190,1007,1961

This table covers safety warnings, protective measures, incompatible substances and disposal guidelines for this compound.

WGK Germany	3
RTECS	FZ5075000

This table presents publicly reported synthetic routes, reaction conditions, reactants and product information of the compound.

This table lists upstream starting materials and downstream derivative products related to this chemical.

Precursor 10
CAS#:81-25-4 cholic acid CAS#:439696-06-7 12α-hydroxy-3α-... CAS#:64164-27-8 methyl 3α,12α-d... CAS#:7443-91-6 Cholan-24-oic a...
CAS#:64-19-7 acetic acid CAS#:5435-44-9 N-(1-ethoxycarb... CAS#:79-14-1 Glycolic acid CAS#:67-66-3 Chloroform
CAS#:56-23-5 Carbon tetrachloride CAS#:7664-93-9 Sulfuric acid
DownStream 0

This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.

Apocholic acid

a-apocholic acid

Apocholsaeure

acide apocholique

This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.

Q: What are the uses of (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

A: Main uses of (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid: Apocholic acid, a Bile acid, is an endogenous metabolite[1].

Q: What is the English name of (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

A: The English name of (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Q: What is the InChIKey of (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

A: InChIKey of (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is XWJTYEGVQBFZHI-IMPNNSMHSA-N.

Q: What is the melting point of (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

A: Melting point of (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is 175-176ºC(lit.).

Q: What is the polar surface area (PSA) of (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

A: Polar surface area (PSA) of (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is 77.76000.

Q: What is the LogP of (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

A: LogP of (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is 4.54210.

Q: What English synonyms does (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid have?

A: English synonyms of (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid: Apocholic acid, a-apocholic acid, Apocholsaeure, acide apocholique.

Q: What are the upstream materials of (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

A: Related upstream materials(CAS) of (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid: 81-25-4;439696-06-7;64164-27-8;7443-91-6;64-19-7;5435-44-9;79-14-1;67-66-3;56-23-5;7664-93-9.

Q: What is the CAS number of (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

A: CAS number of (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is 641-81-6.

Q: What is the SMILES notation of (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

A: SMILES notation of (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is CC(CCC(=O)O)C1CCC2=C3CCC4CC(O)CCC4(C)C3CC(O)C21C.

This table lists manufacturers and suppliers of this compound, including vendor names and product supply reference information.

Shanghai Nianxing Industrial Co., Ltd

Dayang Chem (Hangzhou) Co., Ltd.

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Shanghai Nianxing Industrial Co., Ltd
China
Product Name: Chol-8(14)-en-24-oicacid, 3,12-dihydroxy-, (3a,5b,12a)
Price: Check
Purity: 96.0%
Delivery: 10 Day
Contact: Yang
Email: sales@echemcloud.com

Dayang Chem (Hangzhou) Co., Ltd.
China
Product Name: Chol-8(14)-en-24-oicacid, 3,12-dihydroxy-, (3a,5b,12a)-
Price: $Inquiry/100g $Inquiry/1kg $Inquiry/100kg $Inquiry/1000kg
Purity: 98.0%
Delivery: Inquiry
Contact: Ms Wang
Email: enquiry@dycnchem.com

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