chempirical

Bardoxolone

C31H41NO4CAS 218600-44-3491.67 g/mol

Open in Covalent MOL file
OONOOH
AlkeneCarboxylic acidKetoneNitrile

Properties

Molecular formula
C31H41NO4
Molar mass
491.67 g/mol
Exact mass
491.3036 Da
logP
6.29Crippen estimate
Polar surface area
95.2 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
1
Stereocentres
R, S, S, R, S, R, Sin 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
218600-44-3
SMILES
C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)O
InChIKey
TXGZJQLMVSIZEI-UQMAOPSPSA-N
InChI
InChI=1S/C31H41NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14-15,19,21,23H,8-13,16H2,1-7H3,(H,35,36)/t19-,21-,23-,28-,29+,30+,31-/m0/s1

Weigh it out

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

Work with Bardoxolone

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

Bardoxolone methyl218600-53-479 % similar Oleanonic acid17990-42-037 % similar Maslinic acid4373-41-535 % similar Arjunolic acid465-00-935 % similar Oleanolic acid508-02-135 % similar Hederagenin465-99-634 % similar Oleanolic acid acetate4339-72-433 % similar Gypsogenin-3-O-glucuronide96553-02-531 % similar

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

Elsewhere

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