Pregnane-3,7,17,20-tetrol
Basic information
- CAS
137767-50-1- Standard SMILES
C[C@@H](O)[C@@]1(O)CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C- InChIKey
QOZQGNJODHSBJX-ZFOKFBPFSA-N- Molecular formula
- C21H36O4
- Average molar mass
- 352.5 g/mol
- Monoisotopic mass
- 352.26135963
Overview
a metabolite of 17-hydroxyprogesterone in goldfish (Carassius auratus)
Names & identifiers
- Preferred name
- Pregnane-3,7,17,20-tetrol
- IUPAC
- (3S,5R,7R,8R,9S,10S,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,7,17-triol
- English name
- pregnane-3,7,17,20-tetrol
- Molecular formula
- C21H36O4
- Molecular weight
- 352.51
Names & synonyms
Pregnane-3,7,17,20-tetrol137767-50-1DTXSID309298915alpha-Pregnane-3beta,7alpha,17,20beta-tetrol(3S,5R,7R,8R,9S,10S,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,7,17-triol(3S,5R,7R,8R,9S,10S,13S,14S,17R)-17-((1R)-1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta(a)phenanthrene-3,7,17-triolRefChem:175844DTXCID601358632SCHEMBL16226027(20R)-5alpha-Pregnane-3beta,7alpha,17,20-tetrolPregnane-3,7,17,20-tetrol, (3beta,5alpha,7alpha,20R)-Pregnane-3,7,17,20-tetrol, (3β,5α,7α,20R)- (9CI)
Database identifiers
- CAS
137767-50-1- PubChem CID
- 126262
- DTXSID
DTXSID30929891
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 80.9 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 538
Physicochemical properties
- Boiling point
- 508.655 · 508.655±35.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.188 · 1.188±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.693 · 14.693±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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