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Cortexolone Impurity 6

CAT: 1299-RM-C152406-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C152406-01Size:10 mg
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CAS Number
85198-30-7
Synonyms
(8R,9S,10R,13S,14S,17R) -2'-ethoxy-2'-ethyl-10,13-dimethyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-17,4'-[1,3]dioxane]-3,5' (2H) -dione
Molecular Formula
C26H38O5
Molecular Weight
430.59
Target Alternative Name
Cortexolone
Product Name Synonym
(8R,9S,10R,13S,14S,17R) -2'-ethoxy-2'-ethyl-10,13-dimethyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-17,4'-[1,3]dioxane]-3,5' (2H) -dione

Chemical Information

Cortexolone Impurity 1
CAS Number85198-30-7
PubChem CID13325655
IUPAC Name(4R,8'R,9'S,10'R,13'S,14'S)-2-ethoxy-2-ethyl-10',13'-dimethylspiro[1,3-dioxane-4,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3',5-dione
Molecular FormulaC26H38O5
Molecular Weight430.6
XLogP4.3
Topological Polar Surface Area61.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count31
Formal Charge0
Complexity819
SMILES
CCC1(OCC(=O)[C@@]2(O1)CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)OCC
InChI
InChI=1S/C26H38O5/c1-5-26(29-6-2)30-16-22(28)25(31-26)14-11-21-19-8-7-17-15-18(27)9-12-23(17,3)20(19)10-13-24(21,25)4/h15,19-21H,5-14,16H2,1-4H3/t19-,20+,21+,23+,24+,25+,26?/m1/s1
InChIKey
AUEHCFCSDVXSIB-IEBOYTFZSA-N
Chemical Structure
2D Structure
2D structure of Cortexolone Impurity 1
CAS: 85198-30-7
CID: 13325655
Formula: C26H38O5
MW: 430.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight430.6
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass430.27192431
Monoisotopic Mass430.27192431
Topological Polar Surface Area61.8 Ų
Heavy Atom Count31
Formal Charge0
Complexity819
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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