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Cholesterol Impurity 8

CAT: 1596-AR-C07292-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C07292-02Size:25 Units
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CAS Number
54201-67-1
Molecular Formula
C35H52N2O5S
Molecular Weight
612.87
API Name
Cholesterol

Chemical Information

(3alpha,7E,8xi)-7-[2-(4-Methylbenzene-1-sulfonyl)hydrazinylidene]cholest-5-en-3-yl acetate
CAS Number54201-67-1
PubChem CID71752616
IUPAC Name[(3R,7E,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-[(4-methylphenyl)sulfonylhydrazinylidene]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
Molecular FormulaC36H54N2O4S
Molecular Weight610.9
XLogP9.6
Topological Polar Surface Area93.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count43
Formal Charge0
Complexity1180
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N/N=C\2/C=C3C[C@@H](CC[C@@]3([C@@H]4C2[C@@H]5CC[C@@H]([C@]5(CC4)C)[C@H](C)CCCC(C)C)C)OC(=O)C
InChI
InChI=1S/C36H54N2O4S/c1-23(2)9-8-10-25(4)30-15-16-31-34-32(18-20-36(30,31)7)35(6)19-17-28(42-26(5)39)21-27(35)22-33(34)37-38-43(40,41)29-13-11-24(3)12-14-29/h11-14,22-23,25,28,30-32,34,38H,8-10,15-21H2,1-7H3/b37-33-/t25-,28-,30-,31+,32+,34?,35+,36-/m1/s1
InChIKey
RBQQZFYOHCDZNN-MLLYIQKQSA-N
Chemical Structure
2D Structure
2D structure of (3alpha,7E,8xi)-7-[2-(4-Methylbenzene-1-sulfonyl)hydrazinylidene]cholest-5-en-3-yl acetate
CAS: 54201-67-1
CID: 71752616
Formula: C36H54N2O4S
MW: 610.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight610.9
XLogP39.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass610.38042938
Monoisotopic Mass610.38042938
Topological Polar Surface Area93.2 Ų
Heavy Atom Count43
Formal Charge0
Complexity1180
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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