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Estriol 3-Benzyl Ether

CAT: 1596-AR-E01955-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E01955-01Size:10 Units
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CAS Number
18650-87-8
Synonyms
(8R,9S,13S,14S,16R,17R) -3- (benzyloxy) -13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16,17-diol; (16?,17?) -3- (Phenylmethoxy) -estra-1,3,5 (10) -triene-16,17-diol; 3- (Benzyloxy) -estra-1,3,5 (10) -triene-16?,17?-diol; Estriol 3-Benzyl Ether;3-O-Benzyl Estriol
Molecular Formula
C18H22O3
Molecular Weight
378.52
API Name
Estriol

Chemical Information

3-O-Benzyl Estriol

See also: 3-Benzyloxy estriol (annotation moved to).

CAS Number18650-87-8
PubChem CID16100983
IUPAC Name(8R,9S,13S,14S,16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
Molecular FormulaC25H30O3
Molecular Weight378.5
XLogP4.3
Topological Polar Surface Area49.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity544
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3/t20-,21-,22+,23-,24+,25+/m1/s1
InChIKey
GDUPBUZZJUIEDX-RIQJQHKOSA-N
Chemical Structure
2D Structure
2D structure of 3-O-Benzyl Estriol
CAS: 18650-87-8
CID: 16100983
Formula: C25H30O3
MW: 378.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight378.5
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass378.21949481
Monoisotopic Mass378.21949481
Topological Polar Surface Area49.7 Ų
Heavy Atom Count28
Formal Charge0
Complexity544
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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