9,11-Secoestradiol
Basic information
- CAS
56502-08-0- Standard SMILES
CC[C@]1(C)[C@@H](O)CC[C@H]1[C@@H]1CCc2cc(O)ccc2C1- InChIKey
QXGFVQAYQWMTSW-UBDQQSCGSA-N- Molecular formula
- C18H26O2
- Average molar mass
- 274.4 g/mol
- Monoisotopic mass
- 274.19328007
Names & identifiers
- Preferred name
- 9,11-Secoestradiol
- IUPAC
- (6R)-6-[(1S,2S,3S)-2-ethyl-3-hydroxy-2-methylcyclopentyl]-5,6,7,8-tetrahydronaphthalen-2-ol
Names & synonyms
9,11-Secoestradiol56502-08-0JR6Q74LDQ5(6R)-6-[(1S,2S,3S)-2-ethyl-3-hydroxy-2-methylcyclopentyl]-5,6,7,8-tetrahydronaphthalen-2-ol(6R)-6-((1S,2S,3S)-2-ETHYL-3-HYDROXY-2-METHYLCYCLOPENTYL)-5,6,7,8-TETRAHYDRONAPHTHALEN-2-OLUNII-JR6Q74LDQ52-Naphthalanol, 5,6,7,8-tetrahydro-6-(2-ethyl-3-hydroxy-2-methylcyclopentyl)-, (1S-(1-alpha(S*),2-beta,3-alpha))-DTXSID509719536-(2-Ethyl-3-hydroxy-2-methylcyclopentyl)-5,6,7,8-tetrahydronaphthalen-2-ol2-NAPHTHALENOL, 6-(2-ETHYL-3-HYDROXY-2-METHYLCYCLOPENTYL)-5,6,7,8-TETRAHYDRO-, (1S-(1.ALPHA.(S*),2.BETA.,3.ALPHA.))-
Database identifiers
- CAS
56502-08-0- PubChem CID
- 66403
- DTXSID
DTXSID50971953- UNII
- JR6Q74LDQ5
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 342
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Compound notes
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