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Molecule
Bardoxolone Methyl
CAS: 218600-53-4 · C32H43NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 218600-53-4
- Molecular Formula
- C32H43NO4
- Molecular Mass
- 505.70 g/mol
Identifiers
CAS Registry 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
InChI Key
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
Names and Synonyms
- Bardoxolone Methyl Synonym
- Oleana-1,9(11)-dien-28-oic acid, 2-cyano-3,12-dioxo-, methyl ester Synonym
- CDDO-Me Synonym
- Methyl 2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oate Synonym
- CDDO Methyl ester Synonym
- RTA 402 Synonym
- NSC 713200 Synonym
- Bardoxolone methyl Synonym
- 2-Cyano-3,12-dioxooleana-1,9(11)-dien-28-oic acid methyl ester Synonym
- 2-Cyano-3,12-dioxoolen-1,9-dien-28-oic acid methyl ester Synonym
- DCL 000217 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 505.70 g/mol | CAS Common Chemistry |
| 505.69900000000047 g/mol | RDKit | |
| 505.699 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC2(C3=CC(=O)C4C5CC(C)(C)CCC5(C(=O)OC)CCC4(C)C3(C)CCC2C(C1=O)(C)C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=WPTTVJLTNAWYAO-KPOXMGGZSA-N | CAS Common Chemistry |
| Name | Bardoxolone methyl | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 84.22999999999999 Ų | RDKit |
| 84.23 Ų | RDKit | |
| LogP | 6.378980000000007 | RDKit |
| 6.379 | RDKit | |
| Molar Refractivity | 140.9139999999999 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 505.319208856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 505.70 g/mol. Edit any field — others recompute live.
