Basic information
- CAS
67030-47-1- Standard SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
YZVVZYNJACRDSJ-QIZZZRFXSA-N- Molecular formula
- C24H38O6S
- Average molar mass
- 454.6 g/mol
- Monoisotopic mass
- 454.2389101
Overview
RN given refers to (3beta)-isomer; structure given in first source
Names & identifiers
- Preferred name
- 3-Hydroxy-5-cholen-24-oic acid 3-sulfate ester
- IUPAC
- (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
- English name
- 3-hydroxy-5-cholen-24-oic acid 3-sulfate ester
- Molecular formula
- C24H38O6S
- Molecular weight
- 454.62
Names & synonyms
OHCOS67030-47-13-Hydroxy-5-cholen-24-oic acid 3-sulfate esterRefChem:94185CHEMBL243172SCHEMBL30649107DTXSID109859153-(Sulfooxy)chol-5-en-24-oic acid3beta-(Sulfooxy)chol-5-en-24-oic acidChol-5-en-24-oic acid, 3-(sulfooxy)-, (3beta)-Chol-5-en-24-oic acid, 3-(sulfooxy)-, (3β)-
Database identifiers
- CAS
67030-47-1- PubChem CID
- 128751
- DTXSID
DTXSID10985915- ChEMBL
CHEMBL243172
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 845
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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