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Cholesteryl Nonanoate

CAT: 0752-24817-50Size: 50 gDry Ice: NoHazardous: No
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CAT#:0752-24817-50Size:50 g
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CAS Number
1182-66-7
Storage Conditions
Store at room temperature.

Chemical Information

Cholesteryl Nonanoate
CAS Number1182-66-7
PubChem CID2723614
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] nonanoate
Molecular FormulaC36H62O2
Molecular Weight526.9
XLogP12.7
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count14
Heavy Atom Count38
Formal Charge0
Complexity797
SMILES
CCCCCCCCC(=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/C36H62O2/c1-7-8-9-10-11-12-16-34(37)38-29-21-23-35(5)28(25-29)17-18-30-32-20-19-31(27(4)15-13-14-26(2)3)36(32,6)24-22-33(30)35/h17,26-27,29-33H,7-16,18-25H2,1-6H3/t27-,29+,30+,31-,32+,33+,35+,36-/m1/s1
InChIKey
WCLNGBQPTVENHV-MKQVXYPISA-N
Chemical Structure
2D Structure
2D structure of Cholesteryl Nonanoate
CAS: 1182-66-7
CID: 2723614
Formula: C36H62O2
MW: 526.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight526.9
XLogP312.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count14
Exact Mass526.47498122
Monoisotopic Mass526.47498122
Topological Polar Surface Area26.3 Ų
Heavy Atom Count38
Formal Charge0
Complexity797
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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