Vinepidine Sulfate
PubChem CID: 23725066
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| Compound Synonyms | VINEPIDINE SULFATE, Vinepidine sulphate, Vinepidine sulfate [USAN], LY 119863, UNII-LS5489G27S, Vinepidine (sulfate), LS5489G27S, 4'-Deoxy-22-oxoleurosidine sulfate, LY-119863, (4'S)-4'-Deoxyleurocristine sulfate (1:1), 83200-11-7, Vinepidine sulfate (USAN), (4'S)-4'-DEOXYLEUROCRISTINE SULPHATE (1:1), Vincaleukoblastine, 4'-deoxy-22-oxo-, (4'alpha)-, sulfate (1:1) (salt), CHEMBL3989536, LY119863, HY-160992, CS-1096715, Q27283155, Vincaleukoblastine, 4'-deoxy-22-oxo-, (4'alpha)-, sulfate (1:1) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2 |
| Np Classifier Class | Aspidosperma type, Aspidosperma-Iboga hybrid type (Vinca alkaloids) |
| Deep Smiles | OS=O)=O)O.CC[C@@H]CNCCcc[C@@]C[C@H]C%11)C9)))C=O)OC)))cccccc6OC))))N[C@@H][C@]5CCN[C@H]5[C@@]CC))C=CC6)))[C@H][C@]9O)C=O)OC))))OC=O)C)))))))))))C=O))))))))[nH]cc5cccc6 |
| Heavy Atom Count | 64.0 |
| Classyfire Class | Vinca alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1780.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate, sulfuric acid |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C46H58N4O13S |
| Scaffold Graph Node Bond Level | C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24 |
| Inchi Key | BCXOZISMDZTYHW-IFQBWSDRSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | neoleurosidine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC=CC, CN(C)C, CO, COC(C)=O, O=S(=O)(O)O, cN(C)C=O, cOC, c[nH]c |
| Compound Name | Vinepidine Sulfate |
| Exact Mass | 906.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 906.372 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 907.0 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C46H56N4O9.H2O4S/c1-7-28-20-29-23-45(41(53)57-5,37-31(14-18-48(24-28)25-29)30-12-9-10-13-34(30)47-37)33-21-32-35(22-36(33)56-4)50(26-51)39-44(32)16-19-49-17-11-15-43(8-2,38(44)49)40(59-27(3)52)46(39,55)42(54)58-6, 1-5(2,3)4/h9-13,15,21-22,26,28-29,38-40,47,55H,7-8,14,16-20,23-25H2,1-6H3, (H2,1,2,3,4)/t28-,29-,38-,39+,40+,43+,44+,45-,46-, /m0./s1 |
| Smiles | CC[C@H]1C[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=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC.OS(=O)(=O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042053