Estra-1(10),2,4-triene-2,3,14,15,16,17-hexol
Basic information
- CAS
176219-89-9- Standard SMILES
C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3C1(O)C(O)C(O)C2O- InChIKey
KJNMGEFJTICTAC-QRSKRPCKSA-N- Molecular formula
- C18H24O6
- Average molar mass
- 336.4 g/mol
- Monoisotopic mass
- 336.15728848
Names & identifiers
- Preferred name
- Estra-1(10),2,4-triene-2,3,14,15,16,17-hexol
- IUPAC
- (8R,9S,13R)-13-methyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-2,3,14,15,16,17-hexol
Names & synonyms
DTXSID20938770Estra-1(10),2,4-triene-2,3,14,15,16,17-hexol(14xi)-Estra-1(10),2,4-triene-2,3,14,15,16,17-hexol
Database identifiers
- CAS
176219-89-9- PubChem CID
- 133095
- DTXSID
DTXSID20938770
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 514
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Compound notes
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