Basic information
- CAS
1225-58-7- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](O)C2- InChIKey
DVMAUGGKVWJBDV-IREHDKGXSA-N- Molecular formula
- C18H24O2
- Average molar mass
- 272.4 g/mol
- Monoisotopic mass
- 272.17763
Overview
Estra-1,3,5(10)-triene-3,16beta-diol is a 3-hydroxy steroid that is estra-1,3,5(10)-triene substituted by hydroxy groups at positions 3 and 16. It is a 16beta-hydroxy steroid and a 3-hydroxy steroid. It derives from a hydride of an estrane.
Names & identifiers
- Preferred name
- 16beta-Estradiol
- IUPAC
- (8S,9S,13R,14S,16S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
- English name
- 3,5(10)-triene-3,16-diol, (16.beta.)-Estra-1
- Molecular weight
- 0
Names & synonyms
16beta-Estradiol1225-58-716.beta.-EstradiolUNII-06J092O3KB06J092O3KBEstra-1,3,5(10)-triene-3,16beta-diolNSC 46476NSC-464763,5(10)-triene-3,16-diol, (16.beta.)-Estra-1Intragen(8S,9S,13R,14S,16S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diolSCHEMBL5678022
Show more names
16β-Estradiol16.β.-EstradiolEstra-1,3,5(10)-triene-3,16β-diol
CHEBI:79763DVMAUGGKVWJBDV-IREHDKGXSA-NDTXSID601296531NSC46476Estra-1(10),2,4-triene-3,16beta-diol(16beta)-estra-1,3,5(10)-triene-3,16-diol(16I(2))-Estra-1,3,5(10)-triene-3,16-diolESTRA-1,3,5(10)-TRIENE-3,16.BETA.-DIOL
Database identifiers
- CAS
1225-58-7- PubChem CID
- 240337
- DTXSID
DTXSID601296531- ChEBI
CHEBI:79763- UNII
- 06J092O3KB
- Nikkaji
- J39.550A
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 382
Physicochemical properties
- FDA UNII
- 6 J092O3KB · 06J092O3KB
Chemistry & industry
Suppliers1 total
陕西缔都化学有限公司17691182729 17392216275 · [email protected]
Additional notes
DefinitionChEBI: Estra-1,3,5(10)-triene-3,16beta-diol is a 3-hydroxy steroid that is estra-1,3,5(10)-triene substituted by hydroxy groups at positions 3 and 16. It is a 3-hydroxy steroid and a 16beta-hydroxy steroid. It derives from a hydride of an estrane.
Related reactions
0 records
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Compound notes
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