methyl (1R,4aR,4bS,10aR)-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylate
Basic information
- CAS
55623-34-2- Standard SMILES
COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CC(=O)C(C(C)C)=CC3=CC[C@H]21- InChIKey
JFKPEMNHSCWNKT-KRZXBLKESA-N- Molecular formula
- C21H30O3
- Average molar mass
- 330.5 g/mol
- Monoisotopic mass
- 330.21949481
Names & identifiers
- Preferred name
- methyl (1R,4aR,4bS,10aR)-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylate
- IUPAC
- methyl (1R,4aR,4bS,10aR)-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylate
Names & synonyms
55623-34-2AC1LCTDVDTXSID10348405Methyl 12-oxo-9beta-abieta-7,13-dien-18-oate
Database identifiers
- CAS
55623-34-2- PubChem CID
- 637041
- DTXSID
DTXSID10348405
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 627
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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