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Oleanolic acid derivative 2

CAT: 0931-T19495-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T19495-03Size:100 mg
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CAS Number
211516-63-1
Target
Others
Related Pathways
Others
Bioactivity
Oleanolic acid derivative 2 is a derivative of oleanolic acid.
Smiles
C(OC)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)(C(=O)CC5)[H])[H])(CC(C)(C)CC2)[H]
Molecular Formula
C28H42O3
Molecular Weight
426.63
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Oleanolic acid derivative 2
CAS Number211516-63-1
PubChem CID10622369
IUPAC Namemethyl (3aR,5aR,5bS,7aS,11aS,13aR,13bR)-5a,5b,10,10,13b-pentamethyl-3-oxo-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate
Molecular FormulaC28H42O3
Molecular Weight426.6
XLogP6.2
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count31
Formal Charge0
Complexity854
SMILES
C[C@]12CCC(=O)[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
InChI
InChI=1S/C28H42O3/c1-24(2)13-15-28(23(30)31-6)16-14-26(4)18(20(28)17-24)7-8-22-25(3)11-10-21(29)19(25)9-12-27(22,26)5/h7,19-20,22H,8-17H2,1-6H3/t19-,20-,22+,25-,26+,27+,28-/m0/s1
InChIKey
FDAJEJPIKYXZFX-WSVQCUFFSA-N
Chemical Structure
2D Structure
2D structure of Oleanolic acid derivative 2
CAS: 211516-63-1
CID: 10622369
Formula: C28H42O3
MW: 426.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.6
XLogP36.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass426.31339520
Monoisotopic Mass426.31339520
Topological Polar Surface Area43.4 Ų
Heavy Atom Count31
Formal Charge0
Complexity854
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS3846444-01Oleanolic acid derivative 1
GTR19202632-01Oleanolic acid derivative 2
A22012-100Oleanolic acid derivative 2 100mg
A22012-50Oleanolic acid derivative 2 50mg
A22022-50Oleanolic acid derivative 1 50mg
A22022-5Oleanolic acid derivative 1 5mg
A22012-5Oleanolic acid derivative 2 5mg
A22022-100Oleanolic acid derivative 1 100mg
A22022-10Oleanolic acid derivative 1 10mg
A22012-10Oleanolic acid derivative 2 10mg

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