methyl (4aS,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxylate

• ChemBase ID: 289198
• Molecular Formular: C32H43NO4
• Molecular Mass: 505.68812
• Monoisotopic Mass: 505.31920886
• SMILES: O=C([C@]12CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)C(=O)C(=C[C@]5(C)C4=CC(=O)C3[C@@H]2CC(CC1)(C)C)C#N)OC
• Canonical SMILES: N#CC1=C[C@@]2(C)[C@H](C(C1=O)(C)C)CC[C@@]1(C2=CC(=O)C2[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
• InChIKey: WPTTVJLTNAWYAO-FUARBKCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4aS,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxylate
• IUPAC Traditional name: methyl (4aS,6aR,6bS,8aR,12aS,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: Bardoxolone methyl

Database IDs

• CAS Number: 218600-53-4
• PubChem SID: 180674729
• PubChem CID: 70700216

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.5504317
• LogD (pH = 7.4): 6.5504317
• Log P: 6.5504317
• Molar Refractivity: 144.3622 cm^3
• Polarizability: 56.290703 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%