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Cholesteryl isovalerate

CAT: 0804-HY-166294Size: 1 EachDry Ice: NoHazardous: No
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Description
Cholesteryl isovalerate is an ester product.
CAS Number
41328-97-6
UNSPSC
12352005
Target
Biochemical Assay Reagents
Type
Natural Products
Related Pathways
Others
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/cholesteryl-isovalerate.html
Smiles
C[C@@]12[C@]3([H])[C@](CC=C1C[C@H](CC2)OC(CC(C)C)=O)([H])[C@@]4([H])[C@](CC3)([C@@](CC4)([H])[C@H](C)CCCC(C)C)C
Molecular Formula
C32H54O2
Molecular Weight
470.77
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Cholest-5-en-3beta-yl isovalerate
CAS Number41328-97-6
PubChem CID6451711
IUPAC Name[(3S,10R,13R,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]phenanthren-3-yl] 3-methylbutanoate
Molecular FormulaC32H54O2
Molecular Weight470.8
XLogP10.4
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Heavy Atom Count34
Formal Charge0
Complexity750
SMILES
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CC(C)C)C)C
InChI
InChI=1S/C32H54O2/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-20-25(34-30(33)19-22(3)4)15-17-31(24,6)29(26)16-18-32(27,28)7/h11,21-23,25-29H,8-10,12-20H2,1-7H3/t23-,25+,26?,27-,28?,29?,31+,32-/m1/s1
InChIKey
HWVAWHHNNDOXDU-PNJUYXLKSA-N
Chemical Structure
2D Structure
2D structure of Cholest-5-en-3beta-yl isovalerate
CAS: 41328-97-6
CID: 6451711
Formula: C32H54O2
MW: 470.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.8
XLogP310.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Exact Mass470.412380961
Monoisotopic Mass470.412380961
Topological Polar Surface Area26.3 Ų
Heavy Atom Count34
Formal Charge0
Complexity750
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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OR1012364-01Benzyl Isovalerate
M23737-01Menthyl isovalerate
B17380Bornyl isovalerate
T203883-01Isobutyl isovalerate
sc-485057Butyl Isovalerate
sc-484737Cyclohexyl Isovalerate

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