Isoallolithocholic acid

Modify Date: 2026-07-13 07:50:59

Isoallolithocholic acid Structure
Isoallolithocholic acid structure
 Common Name Isoallolithocholic acid
CAS Number 2276-93-9 Molecular Weight 376.57300
Density 1.073g/cm3 Boiling Point 511ºC at 760mmHg
Molecular Formula C24H40O3 Melting Point N/A
MSDS N/A Flash Point 276.9ºC

 Use of Isoallolithocholic acid


Alloisolithocholic acid (AILCA) activates large-conductance calcium-activated potassium (BK) channels with an EC50 value of 44.21 μM in Xenopus oocytes[1].

 Names

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

Name (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Synonym More Synonyms

 Isoallolithocholic acid Biological Activity

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

Description Alloisolithocholic acid (AILCA) activates large-conductance calcium-activated potassium (BK) channels with an EC50 value of 44.21 μM in Xenopus oocytes[1].
Related Catalog
References

[1]. Bukiya AN, et al. Structural determinants of monohydroxylated bile acids to activate beta 1 subunit-containing BK channels. J Lipid Res. 2008 Nov;49(11):2441-51.

 Chemical & Physical Properties

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

Density 1.073g/cm3
Boiling Point 511ºC at 760mmHg
Molecular Formula C24H40O3
Molecular Weight 376.57300
Flash Point 276.9ºC
Exact Mass 376.29800
PSA 57.53000
LogP 5.50710
Vapour Pressure 1.4E-12mmHg at 25°C
Index of Refraction 1.528
InChIKey SMEROWZSTRWXGI-XBESLWPFSA-N
SMILES CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

 Synonyms

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

lithocholic acid
Isoallolithocholate
3b-Hydroxy-5a-cholanate
Isoallolithocholic acid
3b-Hydroxy-5a-cholanoate
Alloisolithocholic acid
3b-hydroxy-5a-cholan-24-oic acid
Isolithocholic acid

 Isoallolithocholic acid | FAQ

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

Q: What is the molecular formula of (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
A: Molecular formula of (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is C24H40O3.
Q: What English synonyms does (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid have?
A: English synonyms of (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid: lithocholic acid, Isoallolithocholate, 3b-Hydroxy-5a-cholanate, Isoallolithocholic acid, 3b-Hydroxy-5a-cholanoate, Alloisolithocholic acid, 3b-hydroxy-5a-cholan-24-oic acid, Isolithocholic acid.
Q: What is the LogP of (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
A: LogP of (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is 5.50710.
Q: What is the SMILES notation of (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
A: SMILES notation of (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C.
Q: What is the English name of (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
A: The English name of (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.
Q: What is the polar surface area (PSA) of (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
A: Polar surface area (PSA) of (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is 57.53000.
Q: What is the CAS number of (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
A: CAS number of (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is 2276-93-9.
Q: What is the molecular weight of (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
A: Molecular weight of (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is 376.57300.
Q: What is the InChIKey of (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
A: InChIKey of (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is SMEROWZSTRWXGI-XBESLWPFSA-N.
Q: What is the Chinese name of 2276-93-9?
A: Chinese name of 2276-93-9 is Isoallolithocholic acid.

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