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Cholesterol Impurity 45

CAT: 1299-RM-H041845-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-H041845-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
6702-41-6
Synonyms
(3S,4R,8S,9S,10R,13R,14S,17R) -4,10,13-trimethyl-17- ((R) -6-methylheptan-2-yl) -2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate
Molecular Formula
C30H50O2
Molecular Weight
442.73
Target Alternative Name
Cholesterol
Product Name Synonym
(3S,4R,8S,9S,10R,13R,14S,17R) -4,10,13-trimethyl-17- ((R) -6-methylheptan-2-yl) -2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate

Chemical Information

Cholest-5-en-3beta-ol, 4beta-methyl-, acetate
CAS Number6702-41-6
PubChem CID22296652
IUPAC Name[(3S,4R,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Molecular FormulaC30H50O2
Molecular Weight442.7
XLogP9.4
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity722
SMILES
C[C@H]1[C@H](CC[C@]2(C1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C)C)OC(=O)C
InChI
InChI=1S/C30H50O2/c1-19(2)9-8-10-20(3)24-13-14-26-23-11-12-25-21(4)28(32-22(5)31)16-18-30(25,7)27(23)15-17-29(24,26)6/h12,19-21,23-24,26-28H,8-11,13-18H2,1-7H3/t20-,21-,23+,24-,26+,27+,28+,29-,30+/m1/s1
InChIKey
QVNQNBBDCBCMPG-BNEAQSPUSA-N
Chemical Structure
2D Structure
2D structure of Cholest-5-en-3beta-ol, 4beta-methyl-, acetate
CAS: 6702-41-6
CID: 22296652
Formula: C30H50O2
MW: 442.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight442.7
XLogP39.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Exact Mass442.381080833
Monoisotopic Mass442.381080833
Topological Polar Surface Area26.3 Ų
Heavy Atom Count32
Formal Charge0
Complexity722
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

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