(3S,3aS,5aS,6R,9aS,9bS)-6-(2-carboxyethyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3-carboxylic acid
Basic information
- CAS
76763-14-9- Standard SMILES
C[C@]12CC[C@H]3[C@@H](CCC(=O)[C@]3(C)CCC(=O)O)[C@@H]1CC[C@@H]2C(=O)O- InChIKey
SXMYTVFDBSFKNU-UUBMZHIOSA-N- Molecular formula
- C19H28O5
- Average molar mass
- 336.4 g/mol
- Monoisotopic mass
- 336.19367399
Names & identifiers
- Preferred name
- (3S,3aS,5aS,6R,9aS,9bS)-6-(2-carboxyethyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3-carboxylic acid
- IUPAC
- (3S,3aS,5aS,6R,9aS,9bS)-6-(2-carboxyethyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3-carboxylic acid
Names & synonyms
76763-14-9(3s,3as,5as,6r,9as,9bs)-6-(2-carboxyethyl)-3a,6-dimethyl-7-oxododecahydro-1h-cyclopenta[a]naphthalene-3-carboxylic acid17?-Carboxy-5-oxo-A-nor-3,5-secoandrostan-3-oic AcidDutasteride Impurity 49(3S,3aS,5aS,6R,9aS,9bS)-6-(2-carboxyethyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3-carboxylic acidDTXSID30121899217I(2)-Carboxy-5-oxo-A-nor-3,5-secoandrostan-3-oic acidBeta.-Carboxy-5-oxo-A-nor-3,5-secoandrostan-3-oic acid
Database identifiers
- CAS
76763-14-9- PubChem CID
- 475446
- DTXSID
DTXSID301218992- EC Number
- 616-381-7
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 91.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 570
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Compound notes
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