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218600-53-4 molecular structure
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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 and InChIs

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

Cite this record

CBID:289198 http://www.chembase.cn/molecule-289198.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
218600-53-4
PubChem SID
180674729
PubChem CID
70700216

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD217116 Please log in.
Data Source Data ID
PubChem 70700216 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.5504317  LogD (pH = 7.4) 6.5504317 
Log P 6.5504317  Molar Refractivity 144.3622 cm3
Polarizability 56.290703 Å3 Polar Surface Area 84.23 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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