Vinblastine Sulfate
PubChem CID: 5388983
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| Compound Synonyms | Vinblastine sulfate, 143-67-9, Velsar, Velban, Velbe, EXAL, Vinblastine (sulfate), Alkaban-aq, VLB monosulfate, 29060-LE, Vinblastine sulphate, NSC-49842, N00W22YO2B, 29060LE, 29060 LE, MLS000863275, Vincaleukoblastine, sulfate (1:1) (salt), Vincaleukoblastine sulfate, NSC 49842, DTXSID601017133, Belvan, VLB, SMR000058844, Vincaleucoblastine sulfate, DSSTox_CID_27831, DSSTox_RID_82594, DSSTox_GSID_47853, vincaleukoblastine,sulfate(1:1), Uniblastin, VINBLASTINE SULFATE (IARC), VINBLASTINE SULFATE [IARC], Rozevin sulfate, VINBLASTINE SULFATE (MART.), VINBLASTINE SULFATE [MART.], VINBLASTINE SULFATE (USP-RS), VINBLASTINE SULFATE [USP-RS], VINBLASTINE SULFATE (EP MONOGRAPH), VINBLASTINE SULFATE [EP MONOGRAPH], VINBLASTINE SULFATE (USP MONOGRAPH), VINBLASTINE SULFATE [USP MONOGRAPH], CAS-18556-44-0, Vincaleukoblastine, sulfate, UNII-N00W22YO2B, NSC49842, CCRIS 2584, Vinblastini sulfas, CHEMBL378544, NCGC00095285-01, Vinblastine sulfate, methyl (3aR,4R,5S,5aR,10bR,13aR)-4-(acetyloxy)-3a-ethyl-9-[(5S,7R,9S)5-ethyl-5-hydroxy-9-(methoxycarbonyl)-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methanoazacycloundecino[5,4-b]indol-9-yl]-5-hydroxy-8-methoxy-6-methyl-3a,4,5,5a,6,11,12,13a-octahydro-1H-indolizino[8,1-cd]carbazole-5-carboxylate sulfate, EINECS 205-606-0, Sulfate, Vinblastine, Vinblastine sulfate [USAN:USP:JAN], Opera_ID_960, AI3-52943, NCGC00181127-01, SCHEMBL3549, MLS000069550, MLS002153253, MLS002207069, DTXCID7027831, VINBLASTINE SULFATE [MI], VINBLASTINE SULFATE [JAN], KDQAABAKXDWYSZ-PNYVAJAMSA-N, Vinblastine (sulfate) (Standard), HMS2235E07, HMS3403N09, VINBLASTINE SULFATE [USAN], VINBLASTINE SULFATE [VANDF], Tox21_111498, Tox21_112735, AC-821, HY-13780R, VINBLASTINE SULFATE [WHO-DD], VINBLASTINE SULFATE [WHO-IP], AKOS015960580, Tox21_111498_1, Tox21_112735_1, CS-1365, NCGC00263548-01, NCGC00344583-01, VINBLASTINE SULFATE [ORANGE BOOK], HY-13780, VINBLASTINI SULFAS [WHO-IP LATIN], NS00076398, EN300-1268144, SR-01000000155, Vinblastine sulfate salt, powder, >=96% (HPLC), SR-01000000155-7, Q27077057, Z3014322079, Vinblastine sulfate, European Pharmacopoeia (EP) Reference Standard, Vinblastine sulfate, United States Pharmacopeia (USP) Reference Standard, 205-606-0, methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0?,??.0?,??]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0?,?.0?,?.0??,??]nonadeca-2(7),3,5,13-tetraene-10-carboxylate, sulfuric acid, methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate, sulfuric acid, methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,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-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, sulfuric acid, Methyl (3aR,4R,5S,5aR,10bR,13aR)-4-acetoxy-3a-ethyl-9-((5S,7R,9S)-5-ethyl-5-hydroxy-9-methoxycarbonyl-1,4,5,6,7,8,9,10-octahydro-3,7-methano-3-azacycloundecino(5,4-b)indol-9-yl)-5-hydroxy-8-methoxy-6-methyl-3a,4,5,5a,6,11,12,13a-octahydro-1H-indolizino(8,1-cd)carbazole-5-carboxylate monosulfate |
|---|---|
| Topological Polar Surface Area | 237.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1780.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,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-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, sulfuric acid |
| Prediction Hob | 0.0 |
| Molecular Formula | C46H60N4O13S |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDQAABAKXDWYSZ-PNYVAJAMSA-N |
| Fcsp3 | 0.5869565217391305 |
| Logs | -4.756 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.044 |
| Compound Name | Vinblastine Sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 908.388 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 908.388 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 909.1 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.128259100000001 |
| Inchi | InChI=1S/C46H58N4O9.H2O4S/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7, 1-5(2,3)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3, (H2,1,2,3,4)/t28-,37-,38+,39+,42-,43+,44+,45-,46-, /m0./s1 |
| Smiles | CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scoparia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients