Basic information
- CAS
103974-27-2- Standard SMILES
CC[C@]1(O)C[C@H]2CN(CCc3c(n(C(=O)c4ccc(N=[N+]=[N-])cc4)c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](O)[C@]3(O)C(=O)NCCN)C2)C1- InChIKey
JGCLDPQQVPZGTK-NRUYZIJJSA-N- Molecular formula
- C52H63N9O8
- Average molar mass
- 942.1 g/mol
Overview
structure given in first source; RN given refers to unlabeled cpd
Names & identifiers
- Preferred name
- N-(4-Azidobenzoyl)-N'-beta-aminoethylvindesine
- IUPAC
- methyl (13S,15S,17S)-13-[(9R,10S,11R,12R,19R)-10-(2-aminoethylcarbamoyl)-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]-11-(4-azidobenzoyl)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
- English name
- N-(4-azidobenzoyl)-N'-beta-aminoethylvindesine
- Molecular formula
- C52H63N9O8
- Molecular weight
- 942.11212
Names & synonyms
NABV4-NabvN-(4-Azidobenzoyl)-N'-beta-aminoethylvindesine103974-27-2N-(4-Azidobenzoyl)-N'-(2-aminoethyl)vindesineRefChem:162098Vincaleukoblastine, 3-(((2-aminoethyl)amino)carbonyl)-16'-(4-azidobenzoyl)-O4-deacetyl-3-de(methoxycarbonyl)-
Database identifiers
- CAS
103974-27-2- PubChem CID
- 175959
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 197 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 11
- Heavy atoms
- 69
- Formal charge
- 0
- Complexity
- 2,050
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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