Basic information
- CAS
86547-20-8- Standard SMILES
COC(=O)[C@]1(C)C[C@H](O)C[C@]2(C)c3cc(Cl)c([C@@H](C)CO)c(Cl)c3CC[C@@H]12- InChIKey
FEYASDOJSVLKIB-XUCLCZFHSA-N- Molecular formula
- C21H28Cl2O4
- Average molar mass
- 415.3 g/mol
- Monoisotopic mass
- 414.1364648
Names & identifiers
- Preferred name
- 1-Phenanthrenecarboxylic acid, 6,8-dichloro-1,2,3,4,4a,9,10,10a-octahydro-3-hydroxy-7-(2-hydroxy-1-methylethyl)-1,4a-dimethyl-, methyl ester, (1R-(1alpha,3alpha,4abeta,7(R*),10aalpha))-
- IUPAC
- methyl (1R,3R,4aS,10aR)-6,8-dichloro-3-hydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
Names & synonyms
1-Phenanthrenecarboxylic acid, 6,8-dichloro-1,2,3,4,4a,9,10,10a-octahydro-3-hydroxy-7-(2-hydroxy-1-methylethyl)-1,4a-dimethyl-, methyl ester, (1R-(1alpha,3alpha,4abeta,7(R*),10aalpha))-86547-20-8
Database identifiers
- CAS
86547-20-8- PubChem CID
- 190070
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 572
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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