Basic information
- CAS
102976-55-6- Standard SMILES
[3H]c1cc(C(=O)NCCNC(=O)C2(O)C(O)C3(CC)C=CCN4CCC5(c6cc(C7(C(=O)OC)CC8CN(CCc9c7[nH]c7ccccc97)CC(O)(CC)C8)c(OC)cc6N(C)C25)C43)cc([3H])c1N=[N+]=[N-]- InChIKey
YYFXORAYRXWXMA-OKSRDGDSSA-N- Molecular formula
- C52H63N9O8
- Average molar mass
- 946.1 g/mol
- Monoisotopic mass
- 945.4964085
Names & identifiers
- Preferred name
- Vincaleukoblastine, 3-[[[2-[(4-azidobenzoyl-3,5-t2)amino]ethyl]amino]carbonyl]-O4-deacetyl-3-de(methoxycarbonyl)-
- IUPAC
- methyl 13-[10-[2-[(4-azido-3,5-ditritiobenzoyl)amino]ethylcarbamoyl]-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
DTXSID901107185102976-55-6Vincaleukoblastine, 3-[[[2-[(4-azidobenzoyl-3,5-t2)amino]ethyl]amino]carbonyl]-O4-deacetyl-3-de(methoxycarbonyl)-
Database identifiers
- CAS
102976-55-6- PubChem CID
- 165367293
- DTXSID
DTXSID901107185
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 194 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 12
- Heavy atoms
- 69
- Formal charge
- 0
- Complexity
- 2,030
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…