N-beta-Hydroxyethyl-vds, sulfate salt
PubChem CID: 429018
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| Compound Synonyms | N-beta-Hydroxyethyl-vds, sulfate salt, N-beta-Hydroxyethyl-vindesine, sulfate salt, N-beta-hydroxyethylvindesine Sulfate, N-2-Hydroxyethyldesacetylvinblastine amide sulfate, 64234-48-6, Vincaleukoblastine, O(sup 4)-deacetyl-3-de(methoxycarbonyl)-3-(2-hydroxyethylamino)carbonyl-, sulfate, NSC245468, NSC-245468 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 254.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2 |
| Np Classifier Class | Aspidosperma-Iboga hybrid type (Vinca alkaloids) |
| Deep Smiles | OS=O)=O)O.OCCNC=O)CO)CO)CCC))C=CCNC6CC%10NC)cc5cccc6)OC)))CCCCNCCcc9[nH]cc5cccc6)))))))))))CCC6)O)CC))))))))C=O)OC))))))))))CC5 |
| Heavy Atom Count | 63.0 |
| Classyfire Class | Vinca alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 17-ethyl-13-[12-ethyl-10,11-dihydroxy-10-(2-hydroxyethylcarbamoyl)-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-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate, sulfuric acid |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C45H61N5O12S |
| Scaffold Graph Node Bond Level | C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24 |
| Inchi Key | UKYLHZRUKZEFQV-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | n-beta-hydroxyethyl-vindesine |
| Esol Class | Moderately soluble |
| Functional Groups | CC=CC, CN(C)C, CNC(C)=O, CO, COC(C)=O, O=S(=O)(O)O, cN(C)C, cOC, c[nH]c |
| Compound Name | N-beta-Hydroxyethyl-vds, sulfate salt |
| Exact Mass | 895.404 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 895.404 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 896.1 |
| 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/C45H59N5O8.H2O4S/c1-6-41(55)23-27-24-44(40(54)58-5,35-29(13-18-49(25-27)26-41)28-11-8-9-12-32(28)47-35)31-21-30-33(22-34(31)57-4)48(3)37-43(30)15-19-50-17-10-14-42(7-2,36(43)50)38(52)45(37,56)39(53)46-16-20-51, 1-5(2,3)4/h8-12,14,21-22,27,36-38,47,51-52,55-56H,6-7,13,15-20,23-26H2,1-5H3,(H,46,53), (H2,1,2,3,4) |
| Smiles | CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)NCCO)O)O)CC)OC)C(=O)OC)O.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:https://doi.org/10.1093/database/bav075