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Basic information
- Standard SMILES
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)s6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12- InChIKey
VURPQNUWGOCLTO-QBXHRFTISA-N- Molecular formula
- C39H58N2O3S
- Average molar mass
- 635 g/mol
- Monoisotopic mass
- 634.41681489
Names & identifiers
- Preferred name
- 5-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2-dimethylaminoethylcarbamoyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]thiophene-2-carboxylic acid
- IUPAC
- 5-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(dimethylamino)ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]thiophene-2-carboxylic acid
Names & synonyms
SCHEMBL9105009VURPQNUWGOCLTO-QBXHRFTISA-N5-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2-(dimethylamino)ethylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)thiophene-2-carboxylic acid5-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2-dimethylaminoethylcarbamoyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]thiophene-2-carboxylic acid
Database identifiers
- PubChem CID
- 54764355
Properties
Computed structural propertiesFilling in
- XLogP
- 7.4
- Topological polar surface area
- 97.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,260
Related reactions
1 records
Compound notes
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