Basic information
- Standard SMILES
O=C(O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(c3ccccc3)C(=O)C[C@@]21Cc1ccccc1- InChIKey
ZREYJZLBWYUCRL-XTBZXYEFSA-N- Molecular formula
- C28H26O4
- Average molar mass
- 426.5 g/mol
Names & identifiers
- Preferred name
- (4bR,7R,8aR)-4b-benzyl-7-hydroxy-6-oxo-7-phenyl-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-2-carboxylic acid
- IUPAC
- (4bR,7R,8aR)-4b-benzyl-7-hydroxy-6-oxo-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxylic acid
Names & synonyms
SCHEMBL2060031ZREYJZLBWYUCRL-XTBZXYEFSA-N(4bR,7R,8aR)-4b-benzyl-7-hydroxy-6-oxo-7-phenyl-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-2-carboxylic acid
Database identifiers
- PubChem CID
- 59243443
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 706
Related reactions
2 records
Compound notes
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