Basic information
- CAS
2529-64-8- Standard SMILES
C[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CC[C@@H]2O- InChIKey
MUENRDYXOADTOC-ZBRFXRBCSA-N- Molecular formula
- C18H24O
- Average molar mass
- 256.4 g/mol
- Monoisotopic mass
- 256.18271539
Overview
3-Deoxyestradiol is a steroid. It derives from a hydride of an estrane.
Names & identifiers
- Preferred name
- 3-Deoxyestradiol
- IUPAC
- (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
- English name
- 17beta-Estradiol, 3-deoxy-
- Molecular formula
- C18H24O
- Molecular weight
- 256.39
Names & synonyms
3-Deoxyestradiol2529-64-83-Deoxy-17beta-estradiolUNII-4B7KRX7E7M4B7KRX7E7MEstra-1,3,5(10)-trien-17beta-olNSC-22194(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol17beta-Estradiol, 3-deoxy-3-Deoxy-17.beta.-estradiolDTXSID602247017.beta.-Estradiol, 3-deoxy-
Show more names
Estra-1,3,5(10)-trien-17-ol, (17β)-
Estra-1,3,5(10)-trien-17-ol, (17beta)-Estra-1,3,5(10)-trien-17-ol, (17.beta.)-NSC 22194Estradiol, 3-deoxy-17.beta.-Hydroxyestra-1,3,5(10)-triene(17beta)-estra-1,3,5(10)-trien-17-ol(17.BETA.)-ESTRA-1(10),2,4-TRIEN-17-OL(17.BETA.)-ESTRA-1,3,5(10)-TRIEN-17-OL
Database identifiers
- CAS
2529-64-8- PubChem CID
- 228944
- DTXSID
DTXSID6022470- ChEMBL
CHEMBL194749- ChEBI
CHEBI:34331
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 352
Physicochemical properties
- Melting point
- 117.5 · 117.5-119.0 °C
- Boiling point
- 388.8 · 388.8±41.0 °C(Predicted)
- Density
- 1.094 · 1.094±0.06 g/cm3(Predicted)
- pka
- 15.07 · 15.07±0.40(Predicted)
- FDA UNII
- 4 B7KRX7E7M · 4B7KRX7E7M
- EPA Substance Registry System
- 3 · 3-Deoxyestradiol (2529-64-8)
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers1 total
武汉创合化学有限公司15907120073 · [email protected]
Additional notes
DefinitionChEBI: 3-Deoxyestradiol is a steroid. It derives from a hydride of an estrane.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…