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Kahweol oleate

CAT: 0024-sc-391165Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-391165Size:10 mg
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CAS Number
108214-30-8

Chemical Information

Kahweol oleate
CAS Number108214-30-8
PubChem CID98053268
IUPAC Name[(1S,4R,12R,13S,16S,17S)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-yl]methyl (Z)-octadec-9-enoate
Molecular FormulaC38H58O4
Molecular Weight578.9
XLogP11.5
Topological Polar Surface Area59.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count18
Heavy Atom Count42
Formal Charge0
Complexity926
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@]1(C[C@@]23CC[C@H]4C5=C(C=C[C@@]4([C@H]2CC[C@H]1C3)C)OC=C5)O
InChI
InChI=1S/C38H58O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(39)42-29-38(40)28-37-25-21-32-31-23-26-41-33(31)22-24-36(32,2)34(37)20-19-30(38)27-37/h10-11,22-24,26,30,32,34,40H,3-9,12-21,25,27-29H2,1-2H3/b11-10-/t30-,32-,34+,36-,37-,38+/m0/s1
InChIKey
MDXDAWWJXQHCAA-RWDNSPHTSA-N
Chemical Structure
2D Structure
2D structure of Kahweol oleate
CAS: 108214-30-8
CID: 98053268
Formula: C38H58O4
MW: 578.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight578.9
XLogP311.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count18
Exact Mass578.43351033
Monoisotopic Mass578.43351033
Topological Polar Surface Area59.7 Ų
Heavy Atom Count42
Formal Charge0
Complexity926
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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