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Cholesterol Impurity 19

CAT: 1596-AR-C07307-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C07307-02Size:25 Units
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CAS Number
566-46-1
Synonyms
(3S,8R,9S,10R,12S,13R,14S,17R) -10,13-Dimethyl-17- ((R) -6-methylheptan-2-yl) -2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
Molecular Formula
C27H46O2
Molecular Weight
402.66
API Name
Cholesterol

Chemical Information

5-Cholestene-3beta,12alpha-diol
CAS Number566-46-1
PubChem CID6453370
IUPAC Name(3S,8R,9S,10R,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
Molecular FormulaC27H46O2
Molecular Weight402.7
XLogP7.2
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity624
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)O)C
InChI
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)13-14-26(19,4)24(21)16-25(29)27(22,23)5/h9,17-18,20-25,28-29H,6-8,10-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1
InChIKey
DDKSQIWASYXGKZ-XWXSNNQWSA-N
Chemical Structure
2D Structure
2D structure of 5-Cholestene-3beta,12alpha-diol
CAS: 566-46-1
CID: 6453370
Formula: C27H46O2
MW: 402.7
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight402.7
XLogP37.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass402.349780706
Monoisotopic Mass402.349780706
Topological Polar Surface Area40.5 Ų
Heavy Atom Count29
Formal Charge0
Complexity624
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes