[(3S,9S,10R,13R,14R,17R)-17-[(E,2R)-5,6-dihydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Basic information
- CAS
69425-77-0- Standard SMILES
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3[C@@H]4CC[C@H]([C@H](C)/C=C/C(C)(O)C(C)(C)O)[C@@]4(C)CC[C@@H]32)C1- InChIKey
HJJUINMDVUZOPE-VKXPXGBTSA-N- Molecular formula
- C30H46O4
- Average molar mass
- 470.7 g/mol
Names & identifiers
- Preferred name
- [(3S,9S,10R,13R,14R,17R)-17-[(E,2R)-5,6-dihydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
- IUPAC
- [(3S,9S,10R,13R,14R,17R)-17-[(E,2R)-5,6-dihydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
- English name
- (3β,22E)-Ergosta-5,7,22-triene-3,24,25-triol 3-Acetate
- Molecular formula
- C30H46O4
- Molecular weight
- 470.68
Names & synonyms
HJJUINMDVUZOPE-VKXPXGBTSA-N(3β,22E)-Ergosta-5,7,22-triene-3,24,25-triol 3-AcetateErgosta-5,7,22-triene-3,24,25-triol, 3-acetate, (3β,22E,24ξ)- (9CI)(3β,22E)-Ergosta-5,7,22-triene-3,24,25-triol 3-Acetate, CAS 69425-77-0
Database identifiers
- CAS
69425-77-0
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 913
Physicochemical properties
- Boiling point
- 588.392 · 588.392±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.105 · 1.105±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- solubility
- soluble in Methanol
- form
- Solid
- pka
- 14.225 · 14.225±0.29(predicted)
- color
- Yellow
Chemistry & industry
Applications
Uses(3β,22E)-Ergosta-5,7,22-triene-3,24,25-triol 3-Acetate is an intermediate in the preparation of 24,25-Dihydroxyvitamin D2 (D455085) a hydroxylated metabolite of Vitamin D2 (V676040).
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