Basic information
- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(O)c(C=O)c4CC[C@H]3[C@@H]1CC[C@@H]2O- InChIKey
GUJSHAHJIQWGNF-AFTVQHQSSA-N- Molecular formula
- C19H24O3
- Average molar mass
- 300.4 g/mol
- Monoisotopic mass
- 300.17254462
Names & identifiers
- Preferred name
- 4-Formyl-17beta-estradiol
- IUPAC
- (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-4-carbaldehyde
Names & synonyms
4-Formyl-17beta-estradiol123715-79-7SCHEMBL1570357CHEMBL5282717GUJSHAHJIQWGNF-AFTVQHQSSA-N3,17beta-dihydroxyestra-1,3,5(10)-triene-4-carboxaldehyde
Database identifiers
- PubChem CID
- 11722342
- ChEMBL
CHEMBL5282717
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 450
Related reactions
2 records
Compound notes
Loading…