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Epimestrol

CAT: 1596-AR-E01949-03Size: 50 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E01949-03Size:50 Units
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CAS Number
7004-98-0
Synonyms
EPIMESTROL; Stimovul; Org 817; NSC 55975;3-Methoxy-17-epiestriol;3-Methoxy) estra-1,3,5 (10) -triene-16alpha,17alpha-diol
Molecular Formula
C19H26O3
Molecular Weight
302.41
API Name
Estriol

Chemical Information

Epimestrol

Epimestrol is a steroid. It derives from a hydride of an estrane.

CAS Number7004-98-0
PubChem CID244809
IUPAC Name(8R,9S,13S,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
Molecular FormulaC19H26O3
Molecular Weight302.4
XLogP2.8
Topological Polar Surface Area49.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count22
Formal Charge0
Complexity425
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O)O)CCC4=C3C=CC(=C4)OC
InChI
InChI=1S/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18-,19+/m1/s1
InChIKey
UHQGCIIQUZBJAE-RRQVMCLOSA-N
Chemical Structure
2D Structure
2D structure of Epimestrol
CAS: 7004-98-0
CID: 244809
Formula: C19H26O3
MW: 302.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight302.4
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass302.18819469
Monoisotopic Mass302.18819469
Topological Polar Surface Area49.7 Ų
Heavy Atom Count22
Formal Charge0
Complexity425
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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