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Methyl oleanolate acetate

CAT: 0127-OR1002509-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1002509-01Size:100 mg
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CAS Number
1721-57-9
Purity
95%
Smiles
CC1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](C(OC)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]

Chemical Information

Methyl oleanolate acetate

Methyl oleanolate acetate has been reported in Phytolacca dodecandra, Caesalpinia volkensii, and other organisms with data available.

CAS Number1721-57-9
PubChem CID10255859
IUPAC Namemethyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-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 FormulaC33H52O4
Molecular Weight512.8
XLogP8.4
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count37
Formal Charge0
Complexity1010
SMILES
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)C
InChI
InChI=1S/C33H52O4/c1-21(34)37-26-13-14-30(6)24(29(26,4)5)12-15-32(8)25(30)11-10-22-23-20-28(2,3)16-18-33(23,27(35)36-9)19-17-31(22,32)7/h10,23-26H,11-20H2,1-9H3/t23-,24-,25+,26-,30-,31+,32+,33-/m0/s1
InChIKey
VTZCFEUQVQTSSV-LVNUYWAMSA-N
Chemical Structure
2D Structure
2D structure of Methyl oleanolate acetate
CAS: 1721-57-9
CID: 10255859
Formula: C33H52O4
MW: 512.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight512.8
XLogP38.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass512.38656014
Monoisotopic Mass512.38656014
Topological Polar Surface Area52.6 Ų
Heavy Atom Count37
Formal Charge0
Complexity1010
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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