Basic information
- CAS
21059-40-5- Standard SMILES
CCOC(=O)OC1CCC2(C)C(CC(=O)C3C2CC(O)C2(C)C(C(C)CCC(=O)OC)CCC32)C1- InChIKey
JSTLLHLKEQTGOF-UHFFFAOYSA-N- Molecular formula
- C28H44O7
- Average molar mass
- 492.6 g/mol
- Monoisotopic mass
- 492.30870374
Names & identifiers
- Preferred name
- Methyl 3alpha-((ethoxycarbonyl)oxy)-12alpha-hydroxy-7-oxo-5beta-cholan-24-oate
- IUPAC
- methyl 4-(3-ethoxycarbonyloxy-12-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
Names & synonyms
21059-40-5Methyl 3alpha-((ethoxycarbonyl)oxy)-12alpha-hydroxy-7-oxo-5beta-cholan-24-oateMethyl 3alpha-[(ethoxycarbonyl)oxy]-12alpha-hydroxy-7-oxo-5beta-cholan-24-oatemethyl 3-[(ethoxycarbonyl)oxy]-12-hydroxy-7-oxocholan-24-oateDTXSID60943368EINECS 244-183-7
Database identifiers
- CAS
21059-40-5- PubChem CID
- 89424
- DTXSID
DTXSID60943368- EC Number
- 244-183-7
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 99.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 826
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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