Basic information
- CAS
81571-28-0- Standard SMILES
CCOC(=O)C(NC(=O)C1(O)C(O)C2(CC)C=CCN3CCC4(c5cc(C6(C(=O)OC)CC7CN(CCc8c6[nH]c6ccccc86)CC(O)(CC)C7)c(OC)cc5N(C)C14)C32)C(C)CC- InChIKey
QSTPFUDHVVIGCL-UHFFFAOYSA-N- Molecular formula
- C51H69N5O9
- Average molar mass
- 896.1 g/mol
- Monoisotopic mass
- 895.5095288
Names & identifiers
- Preferred name
- Vincaleukoblastine, O4-deacetyl-3-de(methoxycarbonyl)-3-[[[1-(ethoxycarbonyl)-2-methylbutyl]amino]carbonyl]-
- IUPAC
- methyl 13-[10-[(1-ethoxy-3-methyl-1-oxopentan-2-yl)carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
Names & synonyms
81571-28-0DTXSID10868618NSC364275NSC-364275Methyl 9-{3-[(1-ethoxy-3-methyl-1-oxopentan-2-yl)carbamoyl]-3,4-dihydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidin-15-yl}-5-ethyl-5-hydroxy-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methanoazacycloundecino[5,4-b]indole-9-carboxylateVincaleukoblastine, O(4)-deacetyl-3-de(methoxycarbonyl)-3-[[[1-(ethoxycarbonyl)-2-methylbutyl]amino]carbonyl]-Vincaleukoblastine, O4-deacetyl-3-de(methoxycarbonyl)-3-[[[1-(ethoxycarbonyl)-2-methylbutyl]amino]carbonyl]-
Database identifiers
- CAS
81571-28-0- PubChem CID
- 435129
- DTXSID
DTXSID10868618
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 177 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 13
- Heavy atoms
- 65
- Formal charge
- 0
- Complexity
- 1,840
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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