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Mestranol

CAT: 1299-RM-M192100-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M192100-04Size:100 mg
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CAS Number
72-33-3
Synonyms
(8R,9S,13S,14S,17R) -17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol
Molecular Formula
C21H26O2
Molecular Weight
310.43
Target Alternative Name
Mestranol
Product Name Synonym
(8R,9S,13S,14S,17R) -17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol

Chemical Information

Mestranol

Mestranol can cause cancer according to an independent committee of scientific and health experts.

CAS Number72-33-3
PubChem CID6291
IUPAC Name(8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
Molecular FormulaC21H26O2
Molecular Weight310.4
XLogP4
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity519
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC
InChI
InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1
InChIKey
IMSSROKUHAOUJS-MJCUULBUSA-N
Chemical Structure
2D Structure
2D structure of Mestranol
CAS: 72-33-3
CID: 6291
Formula: C21H26O2
MW: 310.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight310.4
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass310.193280068
Monoisotopic Mass310.193280068
Topological Polar Surface Area29.5 Ų
Heavy Atom Count23
Formal Charge0
Complexity519
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
318194Mestranol

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