(17alpha)-3-(Benzyloxy)estra-1,3,5(10)-trien-17-ol
Basic information
- CAS
23880-59-3- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@H]2O- InChIKey
KTONJCQNAMVMHS-RXFVIIJJSA-N- Molecular formula
- C25H30O2
- Average molar mass
- 362.5 g/mol
- Monoisotopic mass
- 362.2245802
Names & identifiers
- Preferred name
- (17alpha)-3-(Benzyloxy)estra-1,3,5(10)-trien-17-ol
- IUPAC
- (8R,9S,13S,14S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
- English name
- 3-O-Benzyl 17α-Estradiol
- Molecular formula
- C25H30O2
- Molecular weight
- 362.51
Names & synonyms
23880-59-33-O-Benzyl 17alpha-estradiol(17alpha)-3-(Benzyloxy)estra-1,3,5(10)-trien-17-ol(8R,9S,13S,14S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol3-O-Benzyl 17a-EstradiolSCHEMBL5159205DTXSID80720653KTONJCQNAMVMHS-RXFVIIJJSA-NFB182723-Benzyloxyestra-1,3,5(10)-trien-17alpha-ol3-(Benzyloxy)-17a-hydroxyestra-1,3,5(10)-triene3-(Benzyloxy)estra-1,3,5(10)-trien-17alpha-ol
Show more names
3-O-Benzyl 17α-Estradiol3-O-Benzyl 17α-estradiol, CAS 23880-59-33-(Benzyloxy)-17α-hydroxyestra-1,3,5(10)-triene(17α)-3-(PhenylMethoxy)-estra-1,3,5(10)-trien-17-ol
(17a)-3-(Phenylmethoxy)-estra-1,3,5(10)-trien-17-ol
Database identifiers
- CAS
23880-59-3- PubChem CID
- 57246794
- DTXSID
DTXSID80720653- Nikkaji
- J1.019.626D
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 512
Physicochemical properties
- Boiling point
- 522.6 · 522.6±50.0 °C(Predicted)
- Density
- 1.136 · 1.136±0.06 g/cm3(Predicted)
- solubility
- Chloroform, Dichloromethane
- form
- Off-White Semi-solid
- pka
- 15.07 · 15.07±0.40(Predicted)
Chemistry & industry
Applications
UsesProtected 17α-Estradiol.
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
1 records
Compound notes
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