2H-Indazole-5-carboxylic acid, 4,5,6,7-tetrahydro-, 2-benzoyl-3-(benzoyloxy)-6-hydroxy-6-methyl-4-phenyl-, ethyl ester, (4-alpha,5-beta,6-alpha)-
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Basic information
- CAS
64670-58-2- Standard SMILES
CCOC(=O)[C@@H]1[C@@H](c2ccccc2)c2c(nn(C(=O)c3ccccc3)c2OC(=O)c2ccccc2)C[C@]1(C)O- InChIKey
XTSOUWMASYRAAV-NLVXVLGSSA-N- Molecular formula
- C31H28N2O6
- Average molar mass
- 524.6 g/mol
- Monoisotopic mass
- 524.19473662
Names & identifiers
- Preferred name
- 2H-Indazole-5-carboxylic acid, 4,5,6,7-tetrahydro-, 2-benzoyl-3-(benzoyloxy)-6-hydroxy-6-methyl-4-phenyl-, ethyl ester, (4-alpha,5-beta,6-alpha)-
- IUPAC
- ethyl (4S,5R,6S)-2-benzoyl-3-benzoyloxy-6-hydroxy-6-methyl-4-phenyl-5,7-dihydro-4H-indazole-5-carboxylate
- English name
- 2H-Indazole-5-carboxylic acid, 4,5,6,7-tetrahydro-, 2-benzoyl-3-(benzo yloxy)-6-hydroxy-6-methyl-4-phenyl-, ethyl ester, (4-alpha,5-beta,6-al pha)-
- Molecular formula
- C31H28N2O6
- Molecular weight
- 524.56
Names & synonyms
2(H)-Benzoyl-3-benzoyloxy-5-carbethoxy-6-hydroxy-6-methyl-4-phenyl-4,5,6,7-tetrahydroindazole2H-Indazole-5-carboxylic acid, 4,5,6,7-tetrahydro-, 2-benzoyl-3-(benzoyloxy)-6-hydroxy-6-methyl-4-phenyl-, ethyl ester, (4-alpha,5-beta,6-alpha)-64670-58-2DTXSID20214945RefChem:268660DTXCID50137436ETHYL (4S,5R,6S)-2-BENZOYL-3-(BENZOYLOXY)-6-HYDROXY-6-METHYL-4-PHENYL-4,5,6,7-TETRAHYDRO-2H-INDAZOLE-5-CARBOXYLATE2H-Indazole-5-carboxylic acid, 2-benzoyl-3-(benzoyloxy)-4,5,6,7-tetrahydro-6-hydroxy-6-methyl-4-phenyl-, ethyl ester, (4α,5β,6α)- (9CI)2H-Indazole-5-carboxylic acid, 4,5,6,7-tetrahydro-, 2-benzoyl-3-(benzo yloxy)-6-hydroxy-6-methyl-4-phenyl-, ethyl ester, (4-alpha,5-beta,6-al pha)-
Database identifiers
- CAS
64670-58-2- PubChem CID
- 3049342
- DTXSID
DTXSID20214945
Properties
Computed structural propertiesFilling in
- XLogP
- 5.6
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 878
Related reactions
0 records
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Compound notes
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