Basic information
- CAS
481-93-6- Standard SMILES
C[C@]1(C(=O)O)CC[C@H]2c3ccc(O)cc3CC[C@@H]2[C@H]1CC(=O)O- InChIKey
AFTZJBUXQQADGN-AFIMGQEJSA-N- Molecular formula
- C18H22O5
- Average molar mass
- 318.4 g/mol
- Monoisotopic mass
- 318.1467238
Names & identifiers
- Preferred name
- rel-(1R,2S,4aR,10aS)-2-Carboxy-1,2,3,4,4a,9,10,10a-octahydro-7-hydroxy-2-methyl-1-phenanthreneacetic acid
- IUPAC
- (1R,2S,4aR,10aS)-1-(carboxymethyl)-7-hydroxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid
Names & synonyms
DTXSID201110834481-93-6rel-(1R,2S,4aR,10aS)-2-Carboxy-1,2,3,4,4a,9,10,10a-octahydro-7-hydroxy-2-methyl-1-phenanthreneacetic acid
Database identifiers
- CAS
481-93-6- PubChem CID
- 165367652
- DTXSID
DTXSID201110834
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 94.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 490
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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