(3R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Basic information
- CAS
15780-16-2- Standard SMILES
C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
IBMZAHKIAAJREF-MZQZJKNOSA-N- Molecular formula
- C21H34O2
- Average molar mass
- 318.5 g/mol
- Monoisotopic mass
- 318.25588032
Names & identifiers
- Preferred name
- (3R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
- IUPAC
- (3R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
- English name
- 4-Pregnene-3-alpha,20-alpha-diol
- Molecular formula
- C21H34O2
- Molecular weight
- 318.49
Names & synonyms
15780-16-2(3?,20S)-Dihydroxy Progesterone4-Pregnene-3alpha,20alpha-diol(3R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-olDTXSID809358064-pregnene-3 alpha,20 alpha-diol(20S)-Pregn-4-ene-3alpha,20-diol(3alpha,20S)-Pregn-4-ene-3,20-diol(3α,20S)-Dihydroxy ProgesteronePregn-4-ene-3,20-diol, (3α,20S)-4-Pregnene-3-alpha,20-alpha-diol
Database identifiers
- CAS
15780-16-2- PubChem CID
- 130415
- DTXSID
DTXSID80935806
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 512
Physicochemical properties
- Boiling point
- 449.5 · 449.5±18.0 °C(Predicted)
- Density
- 1.09 · 1.09±0.1 g/cm3(Predicted)
- pka
- 14.4 · 14.40±0.70(Predicted)
Chemistry & industry
Applications
Uses(3α,20S)-Dihydroxy Progesterone is a metabolite of Progesterone (P755900), a steroid hormone produced by the corpus luteum. Induces maturation and secretory activity of the uterine endothelium; suppresses ovulation. Progesterone is implicated in the etiology of breast cancer.
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Compound notes
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