1-Phenanthrenecarboxylic acid, 6-bromo-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, (1S,4aR,10aR)-
Basic information
- CAS
5335-59-1- Standard SMILES
COC(=O)[C@@]1(C)CCC[C@@]2(C)c3cc(Br)c(C(C)C)cc3CC[C@H]21- InChIKey
KRUHQBUNFDJMRN-GIVPXCGWSA-N- Molecular formula
- C21H29BrO2
- Average molar mass
- 393.4 g/mol
- Monoisotopic mass
- 392.13509
Names & identifiers
- Preferred name
- 1-Phenanthrenecarboxylic acid, 6-bromo-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, (1S,4aR,10aR)-
- IUPAC
- methyl (1S,4aR,10aR)-6-bromo-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
Names & synonyms
5335-59-1NSC29641-Phenanthrenecarboxylic acid, 6-bromo-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, (1S,4aR,10aR)-NSC-2964NSC 2964P5NJ2VCF8W1-Phenanthrenecarboxylic acid, 6-bromo-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, (1alpha,4abeta,10abeta)-methyl (1S,4aR,10aR)-6-bromo-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
Database identifiers
- CAS
5335-59-1- PubChem CID
- 461807
- UNII
- P5NJ2VCF8W
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 490
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Compound notes
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