4-Desacetylvinblastine
PubChem CID: 197026
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4-Desacetylvinblastine, Desacetylvinblastine, 3352-69-0, 4-Deacetylvinblastine, Deacetylvinblastine, Vincaleukoblastine, deacetyl-, Vincaleukoblastine, O(sup 4)-deacetyl-, 4-Desacetyl Vinblastine, methyl (9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate, methyl (3aR,3a1R,4R,5S,5aR)-3a-ethyl-9-((5S,7S,9S)-5-ethyl-5-hydroxy-9-(methoxycarbonyl)-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methano[1]azacycloundecino[5,4-b]indol-9-yl)-4,5-dihydroxy-8-methoxy-6-methyl-3a,3a1,4,5,5a,6,11,12-octahydro-1H-indolizino[8,1-cd]carbazole-5-carboxylate, deacetyl-vinblastine, methyl (9R,10S,11R,12R,19R)-12-ethyl-4-((13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo(13.3.1.04,12.05,10)nonadeca-4(12),5,7,9-tetraen-13-yl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo(10.6.1.01,9.02,7.016,19)nonadeca-2,4,6,13-tetraene-10-carboxylate, 17-desacetylvinblastine, O(4)-deacetylvinblastine, UNII-2Q5SB43WZ2, DVBL-O(4), CHEBI:172822, NDMPLJNOPCLANR-SAYSVMKTSA-N |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C44H56N4O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NDMPLJNOPCLANR-SAYSVMKTSA-N |
| Fcsp3 | 0.5909090909090909 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 4-Desacetylvinblastine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 768.41 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 768.41 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 768.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.709516685714288 |
| Inchi | InChI=1S/C44H56N4O8/c1-7-40(52)22-26-23-43(38(50)55-5,34-28(14-18-47(24-26)25-40)27-12-9-10-13-31(27)45-34)30-20-29-32(21-33(30)54-4)46(3)36-42(29)16-19-48-17-11-15-41(8-2,35(42)48)37(49)44(36,53)39(51)56-6/h9-13,15,20-21,26,35-37,45,49,52-53H,7-8,14,16-19,22-25H2,1-6H3/t26-,35+,36-,37-,40+,41-,42?,43+,44+/m1/s1 |
| Smiles | CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)O)CC)OC)C(=O)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients