Pregnan-20-one, 3,17-dihydroxy-, (3beta,5beta)-
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Basic information
- CAS
570-53-6- Standard SMILES
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C- InChIKey
LKQDFQLSEHWIRK-GNPNMZQZSA-N- Molecular formula
- C21H34O3
- Average molar mass
- 334.5 g/mol
- Monoisotopic mass
- 334.25079494
Names & identifiers
- Preferred name
- Pregnan-20-one, 3,17-dihydroxy-, (3beta,5beta)-
- IUPAC
- 1-[(3S,5R,8R,9S,10S,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
- English name
- 3β,17α-Dihydroxy-5β-pregnan-20-one
- Molecular formula
- C21H34O3
- Molecular weight
- 334.49286
Names & synonyms
3,17-Dihydroxypregnan-20-one #570-53-6Pregnan-20-one, 3,17-dihydroxy-, (3.beta.,5.beta.)-LKQDFQLSEHWIRK-GNPNMZQZSA-NNSC21454NSC-214545.beta.-Pregnan-20-one,17-dihydroxy-5.beta.-Pregnan-20-one, 3.beta.,17-dihydroxy-Pregnan-20-one,17-dihydroxy-, (3.beta.,5.beta.)-Pregnan-20-one, 3,17-dihydroxy-, (3β,5β)-
Database identifiers
- CAS
570-53-6- PubChem CID
- 228495
- Nikkaji
- J129.718J
Properties
Computed structural propertiesFilling in
- XLogP
- 3.7
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 545
Physicochemical properties
- Melting point
- 256 · 256-259 °C
- Boiling point
- 465.4 · 465.4±20.0 °C(Predicted)
- Density
- 1.123 · 1.123±0.06 g/cm3(Predicted)
- pka
- 13.04 · 13.04±0.70(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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