methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S)-17-ethyl-13-methoxycarbonyl-19-oxo-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

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Basic information

CAS: 61017-52-5
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)C2=O
InChIKey: SJFIEVKHCZIEKM-AGJHSZMPSA-N
Molecular formula: C46H54N4O9
Average molar mass: 806.9 g/mol
Monoisotopic mass: 806.38907931

Names & identifiers

Preferred name: methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S)-17-ethyl-13-methoxycarbonyl-19-oxo-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)-17-ethyl-13-methoxycarbonyl-19-oxo-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

NSC27196061017-52-5DTXSID40313545NSC-271960Vincaleukoblastine,4'-didehydro-4'-deoxy-19'-oxo-Methyl 4beta-(acetyloxy)-15-[(7S,9S)-5-ethyl-9-(methoxycarbonyl)-15-oxo-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: 61017-52-5
PubChem CID: 321428
DTXSID: DTXSID40313545

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 151 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 11
Rotatable bonds: 10
Heavy atoms: 59
Formal charge: 0
Complexity: 1,790

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