bis(N-ethylidene vindesine)disulfide
PubChem CID: 430502
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Bis-vds, Bis(N-ethylidene vindesine)disulfide, 66759-69-1, Bis(N-ethylidene vindesine)disulfide, disulfate, Vincaleukoblastine, 3,3''-(dithiobis(2,1-ethanediyliminocarbonyl))bis(O4-deacetyl-3-de(methoxycarbonyl)-, Vincaleukoblastine, 3,3''-(dithiobis(2,1-ethanediyliminocarbonyl))bis(O4-deacetyl-3-de(methoxycarbonyl))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 352.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCCCCCC(C)C1CC2CCCC3CCC4(C5CC(C6CC7CCCC(CCC8C9CCCCC9CC68)C7)CCC5CC14)C32)C1CC2CCCC3CCC4(C5CC(C6CC7CCCC(CCC8C9CCCCC9CC68)C7)CCC5CC14)C32 |
| Np Classifier Class | Aspidosperma-Iboga hybrid type (Vinca alkaloids) |
| Deep Smiles | COcccNC)CCc5cc9CCCCNCCcc9[nH]cc5cccc6)))))))))))CCC6)O)CC))))))))C=O)OC)))))))CCNC5CCC9O)C=O)NCCSSCCNC=O)CO)CNC)ccC5CCNC5CC%12O))CC))C=CC6)))))))))cccc6)OC)))CCCCNCCcc9[nH]cc5cccc6)))))))))))CCC6)O)CC))))))))C=O)OC))))))))))))))))))))))O))CC))C=CC6 |
| Heavy Atom Count | 116.0 |
| Classyfire Class | Vinca alkaloids |
| Scaffold Graph Node Level | OC(NCCSSCCNC(O)C1CC2CCCN3CCC4(C5CC(C6CC7CCCN(CCC8C9CCCCC9NC68)C7)CCC5NC14)C23)C1CC2CCCN3CCC4(C5CC(C6CC7CCCN(CCC8C9CCCCC9NC68)C7)CCC5NC14)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3510.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 17-ethyl-13-[12-ethyl-10-[2-[2-[[12-ethyl-4-(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-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-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-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 7.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C90H116N10O14S2 |
| Scaffold Graph Node Bond Level | O=C(NCCSSCCNC(=O)C1CC2C=CCN3CCC4(c5cc(C6CC7CCCN(CCc8c6[nH]c6ccccc86)C7)ccc5NC14)C23)C1CC2C=CCN3CCC4(c5cc(C6CC7CCCN(CCc8c6[nH]c6ccccc86)C7)ccc5NC14)C23 |
| Inchi Key | VSRQTVODHBWBAZ-UHFFFAOYSA-N |
| Rotatable Bond Count | 21.0 |
| Synonyms | bis(n-ethylidene vindesine)disulfide |
| Functional Groups | CC=CC, CN(C)C, CNC(C)=O, CO, COC(C)=O, CSSC, cN(C)C, cOC, c[nH]c |
| Compound Name | bis(N-ethylidene vindesine)disulfide |
| Exact Mass | 1624.81 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1624.81 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1626.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C90H116N10O14S2/c1-11-81(107)45-53-47-87(79(105)113-9,69-57(25-35-97(49-53)51-81)55-21-15-17-23-63(55)93-69)61-41-59-65(43-67(61)111-7)95(5)73-85(59)29-37-99-33-19-27-83(13-3,71(85)99)75(101)89(73,109)77(103)91-31-39-115-116-40-32-92-78(104)90(110)74-86(30-38-100-34-20-28-84(14-4,72(86)100)76(90)102)60-42-62(68(112-8)44-66(60)96(74)6)88(80(106)114-10)48-54-46-82(108,12-2)52-98(50-54)36-26-58-56-22-16-18-24-64(56)94-70(58)88/h15-24,27-28,41-44,53-54,71-76,93-94,101-102,107-110H,11-14,25-26,29-40,45-52H2,1-10H3,(H,91,103)(H,92,104) |
| 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)NCCSSCCNC(=O)C1(C2C3(CCN4C3C(C1O)(C=CC4)CC)C1=CC(=C(C=C1N2C)OC)C1(CC2CC(CN(C2)CCC2=C1NC1=CC=CC=C21)(CC)O)C(=O)OC)O)O)O)CC)OC)C(=O)OC)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