Basic information
- CAS
601-03-6- Standard SMILES
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO- InChIKey
UPTAPIKFKZGAGM-FOVYBZIDSA-N- Molecular formula
- C21H34O4
- Average molar mass
- 350.5 g/mol
- Monoisotopic mass
- 350.24570956
Names & identifiers
- Preferred name
- 3beta,17,21-Trihydroxy-5beta-pregnan-20-one
- 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]-2-hydroxyethanone
- English name
- 3beta,17,21-trihydroxy-5beta-pregnan-20-one
- Molecular formula
- C21H34O4
- Molecular weight
- 350.49
Names & synonyms
601-03-63beta,17,21-Trihydroxy-5beta-pregnan-20-one(3beta,5beta)-3,17,21-Trihydroxypregnan-20-oneEINECS 210-000-4DTXSID001274597FP653821-[(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]-2-hydroxyethanone5?-Pregnan-3?,17?,21-triol-20-oneNS000800503?,17?,21-Trihydroxy-5?-pregnan-20-one(3I(2),5I(2))-3,17,21-Trihydroxypregnan-20-one1-[(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]-2-hydroxy-ethanone
Show more names
5β-Pregnan-3β,17α,21-triol-20-one5β-PREGNAN-3β, 17, 21-TRIOL-20-ONE3B,11ALPHA,21-Trihydroxy-5B-pregnan-20-one
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 562
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 505.1 · 505.1±30.0 °C(Predicted)
- Density
- 1.186 · 1.186±0.06 g/cm3(Predicted)
- pka
- 12.65 · 12.65±0.70(Predicted)
Chemistry & industry
Suppliers3 total
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
上海维亦特生物科技有限公司15317051735 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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