CID 6442103
PubChem CID: 6442103
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| Compound Synonyms | Vincarubine, 107290-03-9, Methyl 12-ethyl-4-[(13Z)-13-ethylidene-18-methoxycarbonyl-4-oxo-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,5,7-trien-5-yl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate, Aspidospermidine-3-carboxylic acid, 2,3-didehydro-15-((16S)-1,13-didehydro-10,13-dihydro-17-methoxy-10,17-dioxo-2,4(1H)-cyclo-3,4-secoakuammilan-11-yl)-16-methoxy-1-methyl-, methyl ester, (5alpha,12beta,19alpha)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC34CC1CCC23CC1CC(C2CCC3CC5CCC6CCCC7CCC5(C3C2)C67)C(C)CC14 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COC=O)CCCCCC6CCN5C/C/%10=CC)))))))C=CC=O)C=CC6=N9)))cccccc6OC))))NC=CCCCC96CCN5CCC9))))))))CC))))C=O)OC)))))C |
| Heavy Atom Count | 53.0 |
| Classyfire Class | Aspidospermatan-type alkaloids |
| Scaffold Graph Node Level | CC1CN2CCC34CC1CCC23NC1CC(C2CCC3NC5CCC6CCCN7CCC5(C3C2)C67)C(O)CC14 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1860.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 12-ethyl-4-[(13Z)-13-ethylidene-18-methoxycarbonyl-4-oxo-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,5,7-trien-5-yl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H50N4O6 |
| Scaffold Graph Node Bond Level | C=C1CN2CCC34CC1CCC23N=C1C=C(c2ccc3c(c2)C25CCN6CCCC(CC=C2N3)C65)C(=O)C=C14 |
| Inchi Key | CLSRDWBICGYSOB-HCBMXOAHSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | vincarubine |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CN(C)C, COC(C)=O, cC1=CC2=NC(C)(N(C)C)CC2=CC1=O, cN(C)C(C)=C(C)C(=O)OC, cOC |
| Compound Name | CID 6442103 |
| Exact Mass | 718.373 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 718.373 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 718.9 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C43H50N4O6/c1-7-24-23-47-17-14-42-29-20-33(48)26(19-31(29)44-43(42,47)12-10-25(24)35(42)38(50)53-6)27-18-30-32(21-34(27)51-4)45(3)36-28(37(49)52-5)22-40(8-2)11-9-15-46-16-13-41(30,36)39(40)46/h7,18-21,25,35,39H,8-17,22-23H2,1-6H3/b24-7+ |
| Smiles | CCC12CCCN3C1C4(CC3)C5=C(C=C(C(=C5)C6=CC7=NC89CCC\1C(C8(C7=CC6=O)CCN9C/C1=C\C)C(=O)OC)OC)N(C4=C(C2)C(=O)OC)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Vinca Major (Plant) Rel Props:Reference:ISBN:9788172363093 - 2. Outgoing r'ship
FOUND_INto/from Vinca Minor (Plant) Rel Props:Reference:ISBN:9788172363093