Basic information
- Standard SMILES
C[C@]12CC[C@@H]3c4cc(C=O)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O- InChIKey
GRWCHGOKIWOAEF-NNYOOSKESA-N- Molecular formula
- C19H24O3
- Average molar mass
- 300.4 g/mol
Names & identifiers
- Preferred name
- 2-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-2-carbaldehyde
Names & synonyms
2-Formyl-17beta-estradiolCHEMBL16278412-formylestradiolSCHEMBL2449616GRWCHGOKIWOAEF-NNYOOSKESA-NBDBM504710823,17beta-dihydroxyestra-1,3,5(10)-triene-2-carboxaldehyde2-FormylestradiolEstra-1,3,5(10)-triene-2-carboxaldehyde, 3,17ss-dihydroxy- (7CI,8CI)(17ss)-3,17-Dihydroxyestra-1,3,5(10)-triene-2-carboxaldehyde
Database identifiers
- PubChem CID
- 9994980
- ChEMBL
CHEMBL1627841- Nikkaji
- J746.341C
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
5 records
Compound notes
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