chempirical

Bardoxolone methyl

C32H43NO4CAS 218600-53-4505.70 g/mol

Open in Covalent MOL file
OOONO
AlkeneEsterKetoneNitrile

Properties

Molecular formula
C32H43NO4
Molar mass
505.70 g/mol
Exact mass
505.3192 Da
logP
6.38Crippen estimate
Polar surface area
84.2 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
1
Stereocentres
S, S, R, S, R, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
218600-53-4
SMILES
COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey
WPTTVJLTNAWYAO-KPOXMGGZSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • Oleana-1,9(11)-dien-28-oic acid, 2-cyano-3,12-dioxo-, methyl ester
  • CDDO-Me
  • Methyl 2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oate
  • CDDO Methyl ester
  • RTA 402
  • NSC 713200
  • 2-Cyano-3,12-dioxooleana-1,9(11)-dien-28-oic acid methyl ester
  • 2-Cyano-3,12-dioxoolen-1,9-dien-28-oic acid methyl ester
  • DCL 000217

Work with Bardoxolone methyl

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Bardoxolone218600-44-379 % similar Methyl oleanolate1724-17-036 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook