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Cholesterol Valerate

CAT: 0926-FC61974-01Size: 2 gDry Ice: NoHazardous: No
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CAT#:0926-FC61974-01Size:2 g
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CAS Number
7726-03-6
Synonyms
Valeric Acid Cholesterol Ester
MDL Number
MFCD00037706
Smiles
CCCCC (=O) OC1CCC2 (C3CCC4 (C (C3CC=C2C1) CCC4C (C) CCCC (C) C) C) C
Controlled
No

Chemical Information

Cholesteryl valerate
CAS Number7726-03-6
PubChem CID111329
IUPAC Name[(3S,8S,9S,10R,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]phenanthren-3-yl] pentanoate
Molecular FormulaC32H54O2
Molecular Weight470.8
XLogP10.5
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count10
Heavy Atom Count34
Formal Charge0
Complexity737
SMILES
CCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
InChI
InChI=1S/C32H54O2/c1-7-8-12-30(33)34-25-17-19-31(5)24(21-25)13-14-26-28-16-15-27(23(4)11-9-10-22(2)3)32(28,6)20-18-29(26)31/h13,22-23,25-29H,7-12,14-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1
InChIKey
RWTQCZGAMKTBRV-PTHRTHQKSA-N
Chemical Structure
2D Structure
2D structure of Cholesteryl valerate
CAS: 7726-03-6
CID: 111329
Formula: C32H54O2
MW: 470.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.8
XLogP310.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count10
Exact Mass470.412380961
Monoisotopic Mass470.412380961
Topological Polar Surface Area26.3 Ų
Heavy Atom Count34
Formal Charge0
Complexity737
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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