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Estrone Impurity 13

CAT: 1299-RM-E050813-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E050813-02Size:25 mg
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CAS Number
1089705-14-5
Synonyms
(8R,8'R,9S,9'S,13S,13'S,14S,14'S) -3,3'-oxybis (13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-17H-cyclopenta[a]phenanthren-17-one)
Molecular Formula
C36H42O3
Molecular Weight
522.73
Target Alternative Name
Estrone
Product Name Synonym
(8R,8'R,9S,9'S,13S,13'S,14S,14'S) -3,3'-oxybis (13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-17H-cyclopenta[a]phenanthren-17-one)

Chemical Information

(8R,8'R,9S,9'S,13S,13'S,14S,14'S)-3,3'-oxybis(13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-17H-cyclopenta[a]phenanthren-17-one)
CAS Number1089705-14-5
PubChem CID177837051
IUPAC Name(8R,9S,13S,14S)-13-methyl-3-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Molecular FormulaC36H42O3
Molecular Weight522.7
XLogP7
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count39
Formal Charge0
Complexity925
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OC5=CC6=C(C=C5)[C@H]7CC[C@]8([C@H]([C@@H]7CC6)CCC8=O)C
InChI
InChI=1S/C36H42O3/c1-35-17-15-27-25-9-5-23(19-21(25)3-7-29(27)31(35)11-13-33(35)37)39-24-6-10-26-22(20-24)4-8-30-28(26)16-18-36(2)32(30)12-14-34(36)38/h5-6,9-10,19-20,27-32H,3-4,7-8,11-18H2,1-2H3/t27-,28-,29-,30-,31+,32+,35+,36+/m1/s1
InChIKey
SVSIERJTGZKTIQ-FOGGQDAOSA-N
Chemical Structure
2D Structure
2D structure of (8R,8'R,9S,9'S,13S,13'S,14S,14'S)-3,3'-oxybis(13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-17H-cyclopenta[a]phenanthren-17-one)
CAS: 1089705-14-5
CID: 177837051
Formula: C36H42O3
MW: 522.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight522.7
XLogP37
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass522.31339520
Monoisotopic Mass522.31339520
Topological Polar Surface Area43.4 Ų
Heavy Atom Count39
Formal Charge0
Complexity925
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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