6-Acetyl-1,3,4,4A,9,10,10A-octahydro-7-isopropyl-1beta,4Abeta-dimethylphenanthrene-1-carboxylic acid, methyl ester

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Basic information

CAS: 28625-40-3
Standard SMILES: COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(C(C)=O)c(C(C)C)cc3CC[C@@H]12
InChIKey: HFNSWUWOTLFFOE-YMPZKCBVSA-N
Molecular formula: C23H32O3
Average molar mass: 356.5 g/mol
Monoisotopic mass: 356.23514488

Names & identifiers

Preferred name: 6-Acetyl-1,3,4,4A,9,10,10A-octahydro-7-isopropyl-1beta,4Abeta-dimethylphenanthrene-1-carboxylic acid, methyl ester
IUPAC: methyl (1R,4aS,10aR)-6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

Names & synonyms

NSC146203CHEMBL4534630NSC2975NSC-2975NSC-1462036-ACETYL-1,3,4,4A,9,10,10A-OCTAHYDRO-7-ISOPROPYL-1.BETA.,4A.BETA.-DIMETHYLPHENANTHRENE-1-CARBOXYLIC ACID, METHYL ESTER

Database identifiers

CAS: 28625-40-3
PubChem CID: 220356
ChEMBL: CHEMBL4534630

Properties

Computed structural properties

XLogP: 5.6
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 26
Formal charge: 0
Complexity: 568

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Compound notes

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