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GtoPdb Ligand ID: 3443

Synonyms: 2-cyano-3,12-dioxooleana-1,9-dien-28-oic acid methyl ester
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 84.23
Molecular weight 505.32
XLogP 6.62
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES N#CC1=CC2(C)C(C(C1=O)(C)C)CCC1(C2=CC(=O)C2C1(C)CCC1(C2CC(C)(C)CC1)C(=O)OC)C
Isomeric SMILES N#CC1=C[C@@]2(C)[C@H](C(C1=O)(C)C)CC[C@@]1(C2=CC(=O)[C@H]2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)OC)C
InChI InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1
InChI Key WPTTVJLTNAWYAO-KPOXMGGZSA-N
Classification
Compound class Synthetic organic
IUPAC Name
methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
Synonyms
2-cyano-3,12-dioxooleana-1,9-dien-28-oic acid methyl ester
Database Links
CAS Registry No. 218600-53-4 (source: Scifinder)
ChEMBL Ligand CHEMBL1762621
GtoPdb PubChem SID 178100443
PubChem CID 400769
Search Google for chemical match using the InChIKey WPTTVJLTNAWYAO-KPOXMGGZSA-N
Search Google for chemicals with the same backbone WPTTVJLTNAWYAO
Search UniChem for chemical match using the InChIKey WPTTVJLTNAWYAO-KPOXMGGZSA-N
Search UniChem for chemicals with the same backbone WPTTVJLTNAWYAO
Wikipedia Bardoxolone methyl

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