methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,19R)-17-ethyl-19-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Basic information
- CAS
62069-66-3- Standard SMILES
CCC1=C[C@@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)c3[nH]c4ccccc4c3CCN(C1)[C@@H]2O- InChIKey
CHFDRNMEGXAUOW-ZGRKLWBQSA-N- Molecular formula
- C46H56N4O9
- Average molar mass
- 809 g/mol
- Monoisotopic mass
- 808.40472938
Names & identifiers
- Preferred name
- methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,19R)-17-ethyl-19-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
- IUPAC
- methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,19R)-17-ethyl-19-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Names & synonyms
NSC26721062069-66-3DTXSID20313184NSC-267210Vincaleukoblastine,4'-didehydro-4'-deoxy-19'-hydroxy-Methyl 4beta-(acetyloxy)-15-[(7S,9S,15R)-5-ethyl-15-hydroxy-9-(methoxycarbonyl)-1,4,7,8,9,10-hexahydro-2H-3,7-methanoazacycloundecino[5,4-b]indol-9-yl]-3beta-hydroxy-16-methoxy-1-methyl-2beta,5alpha,12beta,19alpha-6,7-didehydroaspidospermidine-3alpha-carboxylate
Database identifiers
- CAS
62069-66-3- PubChem CID
- 320277
- DTXSID
DTXSID20313184
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 154 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 10
- Heavy atoms
- 59
- Formal charge
- 0
- Complexity
- 1,740
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