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Cholesteryl butyrate

CAT: 0024-sc-294015FSize: 1 KgDry Ice: NoHazardous: No
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CAT#:0024-sc-294015FSize:1 Kg
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CAS Number
521-13-1

Chemical Information

Cholesteryl butyrate

RN given for (3beta)-isomer; structure in first source

CAS Number521-13-1
PubChem CID101741
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] butanoate
Molecular FormulaC31H52O2
Molecular Weight456.7
XLogP9.9
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Heavy Atom Count33
Formal Charge0
Complexity722
SMILES
CCCC(=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/C31H52O2/c1-7-9-29(32)33-24-16-18-30(5)23(20-24)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)31(27,6)19-17-28(25)30/h12,21-22,24-28H,7-11,13-20H2,1-6H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1
InChIKey
CKDZWMVGDHGMFR-GTPODGLVSA-N
Chemical Structure
2D Structure
2D structure of Cholesteryl butyrate
CAS: 521-13-1
CID: 101741
Formula: C31H52O2
MW: 456.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.7
XLogP39.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Exact Mass456.396730897
Monoisotopic Mass456.396730897
Topological Polar Surface Area26.3 Ų
Heavy Atom Count33
Formal Charge0
Complexity722
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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