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

Warning
Health Hazard (GHS08)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P308+P316, P405, P501

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