methyl (1S,4aS,10R,10aR)-10-chloro-6-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
Basic information
- CAS
52617-98-8- Standard SMILES
COC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(OC)ccc3C(=O)[C@H](Cl)[C@@H]12- InChIKey
CAQCHCCVWVJUGY-WLWJZTKJSA-N- Molecular formula
- C19H23ClO4
- Average molar mass
- 350.8 g/mol
- Monoisotopic mass
- 350.1284869
Names & identifiers
- Preferred name
- methyl (1S,4aS,10R,10aR)-10-chloro-6-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
- IUPAC
- methyl (1S,4aS,10R,10aR)-10-chloro-6-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
Names & synonyms
NSC11572352617-98-8NSC 115723methyl (1S,4aS,10R,10aR)-10-chloro-6-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate1-Phenanthrenecarboxylic acid, 10-chloro-1,2,3,4,4a,9,10,10a-octahydro-6-methoxy-1,4a-dimethyl-9-oxo-, methyl ester, (1S-(1alpha,4aalpha,10beta,10abeta))-NSC-1157231-PHENANTHRENECARBOXYLIC ACID, 10-CHLORO-1,2,3,4,4A,9,10,10A-OCTAHYDRO-6-METHOXY-1,4A-DIMETHYL-9-OXO-, METHYL ESTER, (1S-(1.ALPHA.,4A.ALPHA.,10.BETA.,10A.BETA.))-1-Phenanthrenecarboxylic acid, 10-chloro-1,2,3,4,4a,9,10,10a-octahydro-6-methoxy-1,4a-dimethyl-9-oxo-, methyl ester, [1S-(1.alpha.,4a.alpha.,10.beta.,10a.beta.)]-QXA3Z9K7DC
Database identifiers
- CAS
52617-98-8- PubChem CID
- 461840
- UNII
- QXA3Z9K7DC
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 535
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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