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Methyl Ursolate

CAT: 0931-TN7004-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TN7004-01Size:1 mg
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CAS Number
32208-45-0
Target
Others
Related Pathways
Others
Purity
0.9991
Bioactivity
Methyl Ursolate is a natural product demonstrating inhibitory activity against multiple cancer cell lines.
Smiles
C(OC)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)(C(C)(C)[C@@H](O)CC5)[H])[H])([C@@H](C)[C@H](C)CC2)[H]
Molecular Formula
C31H50O3
Molecular Weight
470.73
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Methyl Ursolate

Methyl ursolate has been reported in Combretum indicum, Uncaria sinensis, and other organisms with data available.

CAS Number32208-45-0
PubChem CID636516
IUPAC Namemethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
Molecular FormulaC31H50O3
Molecular Weight470.7
XLogP7.7
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count34
Formal Charge0
Complexity889
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)OC
InChI
InChI=1S/C31H50O3/c1-19-11-16-31(26(33)34-8)18-17-29(6)21(25(31)20(19)2)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h9,19-20,22-25,32H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,28+,29-,30-,31+/m1/s1
InChIKey
YCBSMEKEDOHEQI-QHQGJMPNSA-N
Chemical Structure
2D Structure
2D structure of Methyl Ursolate
CAS: 32208-45-0
CID: 636516
Formula: C31H50O3
MW: 470.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.7
XLogP37.7
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
Complexity889
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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