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3-Oxobetulin Acetate

CAT: 0931-T70856-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T70856-01Size:1 mg
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CAS Number
136587-07-0
Target
Others
Related Pathways
Others
Bioactivity
3-Oxobetulin acetate is a derivative of the cholesterol biosynthesis inhibitor betulin. It inhibits the growth of P388 murine lymphocytic leukemia cells (EC50 = 0.12 μg/ml), as well as human MCF-7 breast, SF-268 CNS, H460 lung, and KM20L2 colon cancer cells (GI50s = 8, 10.6, 5.2, and 12.7 μg/ml, respectively), but not BxPC-3 pancreas or DU145 prostate cancer cells (GI50s = >10 μg/ml for both) . 3-Oxobetulin acetate inhibits replication of X4 tropic recombinant HIV (NL4.3-Ren) in MT-2 lymphoblastoid cells (IC50 = 13.4 μM) . It is also active against L. donovani amastigotes when used at a concentration of 50 μM.
Smiles
C(OC(C)=O)[C@]12[C@@]([C@@]3([C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)(C(C)(C)C(=O)CC5)[H])[H])[H])([C@H](C(C)=C)CC2)[H]
Molecular Formula
C32H50O3
Molecular Weight
482.74
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-Oxobetulin acetate
CAS Number136587-07-0
PubChem CID15768091
IUPAC Name[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate
Molecular FormulaC32H50O3
Molecular Weight482.7
XLogP8.5
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity933
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)COC(=O)C
InChI
InChI=1S/C32H50O3/c1-20(2)22-11-16-32(19-35-21(3)33)18-17-30(7)23(27(22)32)9-10-25-29(6)14-13-26(34)28(4,5)24(29)12-15-31(25,30)8/h22-25,27H,1,9-19H2,2-8H3/t22-,23+,24-,25+,27+,29-,30+,31+,32+/m0/s1
InChIKey
KONAXQKGWYDUTG-MOFGVCBJSA-N
Chemical Structure
2D Structure
2D structure of 3-Oxobetulin acetate
CAS: 136587-07-0
CID: 15768091
Formula: C32H50O3
MW: 482.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight482.7
XLogP38.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass482.37599545
Monoisotopic Mass482.37599545
Topological Polar Surface Area43.4 Ų
Heavy Atom Count35
Formal Charge0
Complexity933
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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