Falecalcitriol

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Names

[ CAS No. ]:
83805-11-2

[ Name ]:
Falecalcitriol

[Synonym ]:
Falecalcitriol
ST-630
(+)-(5Z,7E)-26,26,26,27,27,27-Hexafluoro-9,10-secocholesta-5,7,10(19)-triene-1a,3b,25-triol
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R)-6,6,6-trifluoro-5-hydroxy-1-methyl-5-(trifluoromethyl)hexyl]-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)-
Hornel
Fulstan
Ro 23-4194
(1S,3R,5Z,7E)-26,26,26,27,27,27-Hexafluoro-9,10-secocholesta-5,7,10-triene-1,3,25-triol
Hexafluorocalcitriol
Hornel,Fulstan
Flocalcitriol
calcitriol hexafluoride

Chemical & Physical Properties

[ Density]:
1.2±0.1 g/cm3

[ Boiling Point ]:
576.9±50.0 °C at 760 mmHg

[ Molecular Formula ]:
C27H38F6O3

[ Molecular Weight ]:
524.579

[ Flash Point ]:
302.7±30.1 °C

[ Exact Mass ]:
524.272522

[ PSA ]:
60.69000

[ LogP ]:
7.87

[ Vapour Pressure ]:
0.0±3.6 mmHg at 25°C

[ Index of Refraction ]:
1.505

[ Storage condition ]:
2-8℃

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
VS2886100
CHEMICAL NAME :
9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, 26,26,26,27,27,27-hexafluoro-, (1-alpha,3-beta,5Z,7E)-
CAS REGISTRY NUMBER :
83805-11-2
LAST UPDATED :
199806
DATA ITEMS CITED :
8

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
41700 ng/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Lungs, Thorax, or Respiration - respiratory stimulation Nutritional and Gross Metabolic - body temperature decrease
REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 30,2695,1996
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3 ug/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Lungs, Thorax, or Respiration - respiratory stimulation Nutritional and Gross Metabolic - body temperature decrease
REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 30,2695,1996
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
55 ug/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Lungs, Thorax, or Respiration - respiratory stimulation Nutritional and Gross Metabolic - body temperature decrease
REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 30,2695,1996
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
5 ug/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Lungs, Thorax, or Respiration - respiratory stimulation Gastrointestinal - nausea or vomiting
REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 30,2695,1996 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
2700 ng/kg/90D-I
TOXIC EFFECTS :
Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis) Kidney, Ureter, Bladder - urine volume increased Nutritional and Gross Metabolic - changes in calcium
REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 30,2709,1996
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1016 ng/kg/53W-I
TOXIC EFFECTS :
Kidney, Ureter, Bladder - other changes in urine composition Endocrine - changes in adrenal weight Nutritional and Gross Metabolic - changes in calcium
REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 30,2759,1996
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
26400 ng/kg/84D-I
TOXIC EFFECTS :
Behavioral - muscle weakness Nutritional and Gross Metabolic - weight loss or decreased weight gain Related to Chronic Data - death
REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 30,2739,1996
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
29200 ng/kg/1Y-I
TOXIC EFFECTS :
Kidney, Ureter, Bladder - urine volume increased Nutritional and Gross Metabolic - weight loss or decreased weight gain Related to Chronic Data - death
REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 30,2791,1996

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • (5Z,7E,20R)-1α,3β-bis[(tert-butyldimethylsilyl)oxy]-20-formylmethyl-9,10-seco-5,7,10(19)-pregnatriene
  • (4R)-4-((1R,3aS,7aR,E)-4-((Z)-2-((3S,5R)-3,5-bis((tert-butyldimethylsilyl)oxy)-2-methylenecyclohexylidene)ethylidene)-7a-methyloctahydro-1H-inden-1-yl)pentan-2-ol
  • 25,26,27-trisnorcholest-5-ene-1α,3β,24-triol
  • methyl (R)-4-((8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-8,9,10,11,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl)pentanoate
  • 25,26,27-trisnor-1α,2α-epoxycholesta-4,6-dien-3-on-24-oic acid methyl ester
  • (1S,3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-5-(phenylsulfonyl)pentan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
  • 26,26,26,27,27,27-hexafluoro-25-hydroxycholesterol
  • 25,26,27-trisnorcholest-24-bromo-5-ene-1α,3β-diol diacetate

DownStream

Related Compounds

  • IMpurity A of Falecalcitriol
  • Hexahydro-1-methyl-4-(4-piperidinyl)-1H-1 4-diazepine
  • 1-(4-Piperidin-4-yl-piperazin-1-yl)-ethanone
  • Benzene, 1-(2-isocyanatoethyl)-2-methoxy-
  • 1-(1,1-Dimethylethoxycarbonyl)-4-[1-(phenylmethyl)-4-piperidinyl]piperazine
  • N-(1-cyanocyclopentyl)-2-{[1-phenyl-5-(propan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl}acetamide
  • 3-Piperidin-4-yl-1,3-dihydroimidazo[4,5-c]quinolin-2-one
  • Tert-butyl 2-(3-aminophenyl)-2-methylpropionate
  • Ethyl 3-amino-4,4-dimethylpentanoate
  • N-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)-3-phenylpropanamide
  • 1-(4-Fluorophenyl)-4-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperazine