methyl (1R,10S,12R,13R,15S,20S)-10-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-15-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,8-tetraene-10-carboxylate
PubChem CID: 100953813
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC3C4CC4CC4CCC21C43 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | CC[C@@]C=CCN[C@@H]6[C@@][C@H][C@@][C@@H]%10OC=O)C))))O)C=O)OC))))Ncc5cccc6)OC)))[C@]C[C@H][C@H]O[C@@]3CC))CN[C@@H]7[C@@]C%11=Ncc5cccc6))))))))CC5)))))))))))C=O)OC))))))))C)))CC5 |
| Heavy Atom Count | 59.0 |
| Classyfire Class | Vinca alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3C4OC4CN4CCC21C34 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1890.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (1R,10S,12R,13R,15S,20S)-10-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-15-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,8-tetraene-10-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C46H54N4O9 |
| Scaffold Graph Node Bond Level | C1=CC2CCC3Nc4ccc(C5CC6C7OC7CN7CCC8(C5=Nc5ccccc58)C67)cc4C34CCN(C1)C24 |
| Inchi Key | VNUBUMAYBIGPOP-KOBMCNAESA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | cycloleurosine |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC=CC, CN(C)C, CO, COC(C)=O, C[C@]1(C)O[C@@H]1C, cN(C)C, cN=C(C)C, cOC |
| Compound Name | methyl (1R,10S,12R,13R,15S,20S)-10-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-15-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,8-tetraene-10-carboxylate |
| Exact Mass | 806.389 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 806.389 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 806.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C46H54N4O9/c1-8-41-15-12-18-49-19-17-44(36(41)49)28-21-29(32(55-5)22-31(28)48(4)37(44)46(54,40(53)57-7)38(41)58-25(3)51)45(39(52)56-6)23-26-33-43(27-13-10-11-14-30(27)47-35(43)45)16-20-50(33)24-42(9-2)34(26)59-42/h10-15,21-22,26,33-34,36-38,54H,8-9,16-20,23-24H2,1-7H3/t26-,33+,34-,36+,37-,38-,41-,42+,43-,44-,45+,46+/m1/s1 |
| Smiles | CC[C@]12CN3CC[C@@]45[C@@H]3[C@H]([C@H]1O2)C[C@@](C4=NC6=CC=CC=C56)(C7=C(C=C8C(=C7)[C@]91CCN2[C@H]9[C@@](C=CC2)([C@H]([C@@]([C@@H]1N8C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC |
| 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