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Methyl oleanolate

CAT: 0127-BUP23959-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP23959-01Size:1 mg
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CAS Number
1724-17-0
Purity
≥95%
Smiles
[H][C@@]12CC (C) (C) CC[C@@]1 (CC[C@]1 (C) C2=CC[C@]2 ([H]) [C@@]3 (C) CC[C@H] (O) C (C) (C) [C@]3 ([H]) CC[C@@]12C) C (=O) OC

Chemical Information

Methyl Oleanolate

Methyl oleanolate has been reported in Euphorbia paralias, Isodon japonicus, and other organisms with data available.

CAS Number1724-17-0
PubChem CID92900
IUPAC Namemethyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular FormulaC31H50O3
Molecular Weight470.7
XLogP7.8
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count34
Formal Charge0
Complexity900
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)(C)C)O
InChI
InChI=1S/C31H50O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-24,32H,10-19H2,1-8H3/t21-,22-,23+,24-,28-,29+,30+,31-/m0/s1
InChIKey
BTXWOKJOAGWCSN-JBYJGCOVSA-N
Chemical Structure
2D Structure
2D structure of Methyl Oleanolate
CAS: 1724-17-0
CID: 92900
Formula: C31H50O3
MW: 470.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.7
XLogP37.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass470.37599545
Monoisotopic Mass470.37599545
Topological Polar Surface Area46.5 Ų
Heavy Atom Count34
Formal Charge0
Complexity900
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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