(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Basic information
- CAS
2287-93-6- Standard SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@H]3C[C@H](OC=O)[C@]12C- InChIKey
JFAHDZYELPHHBK-VAYUFCLWSA-N- Molecular formula
- C26H40O6
- Average molar mass
- 448.6 g/mol
- Monoisotopic mass
- 448.28248899
Names & identifiers
- Preferred name
- (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
- IUPAC
- (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Names & synonyms
NSC207922287-93-6SCHEMBL7880178NSC-20792Cholan-24-oic acid,12-bis(formyloxy)-, (3.alpha.,5.beta.,12.alpha.)-
Database identifiers
- CAS
2287-93-6- PubChem CID
- 228152
- Nikkaji
- J2.354.439C
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 89.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 723
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Compound notes
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