Basic information
- CAS
5795-90-4- Standard SMILES
CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
OVZXSGDUHWBYCD-WRPYGWGESA-N- Molecular formula
- C26H44O2
- Average molar mass
- 388.6 g/mol
- Monoisotopic mass
- 388.33413064
Names & identifiers
- Preferred name
- Ethyl 5beta-cholanate
- IUPAC
- ethyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
Names & synonyms
Ethyl 5beta-cholanateNSC-607865.beta.-Cholanic acid, ethyl esterEthyl cholanate, (5beta)-UNII-4ZQK79QG544ZQK79QG545795-90-45beta-Cholanic acid, ethyl esterEthyl 5.beta.-cholanateCholan-24-oic acid, ethyl ester, (5beta)-(5beta)-ethyl cholanate5.beta.-Cholan-24-oic acid, ethyl ester
Show more names
Cholan-24-oic acid, ethyl ester, (5.beta.)-5beta-cholanic acid ethyl esterSCHEMBL28106903OVZXSGDUHWBYCD-WRPYGWGESA-NNSC60786ETHYL CHOLANATE, (5.BETA.)-Q27260717
Database identifiers
- CAS
5795-90-4- PubChem CID
- 247014
- UNII
- 4ZQK79QG54
Properties
Computed structural properties
- XLogP
- 8.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 571
Related reactions
1 records
Compound notes
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