methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-4-[(2R)-5-oxopyrrolidin-2-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
PubChem CID: 132599667
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| Compound Synonyms | NSC783580, NSC-783580 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3CC4CCC5CCCC6CCC4(C3C2)C56)C1 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COC=O)[C@@]O)[C@H]OC=O)C)))[C@]CC))C=CCN[C@@H]6[C@@][C@H]%10NC)cc5cccc6)OC)))[C@H]CCC=O)N5)))))))))))CC5 |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Plumeran-type alkaloids |
| Scaffold Graph Node Level | OC1CCC(C2CCC3NC4CCC5CCCN6CCC4(C3C2)C56)N1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-4-[(2R)-5-oxopyrrolidin-2-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H37N3O7 |
| Scaffold Graph Node Bond Level | O=C1CCC(c2ccc3c(c2)C24CCN5CC=CC(CCC2N3)C54)N1 |
| Inchi Key | BJJHBAPHTDPFRO-KSITUEMLSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | bannucine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)NC, CC(=O)OC, CC=CC, CN(C)C, CO, COC(C)=O, cN(C)C, cOC |
| Compound Name | methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-4-[(2R)-5-oxopyrrolidin-2-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate |
| Exact Mass | 539.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 539.263 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 539.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H37N3O7/c1-6-27-10-7-12-32-13-11-28(23(27)32)18-14-17(19-8-9-22(34)30-19)21(37-4)15-20(18)31(3)24(28)29(36,26(35)38-5)25(27)39-16(2)33/h7,10,14-15,19,23-25,36H,6,8-9,11-13H2,1-5H3,(H,30,34)/t19-,23+,24-,25-,27-,28-,29+/m1/s1 |
| Smiles | CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=C4C=C(C(=C5)OC)[C@H]6CCC(=O)N6)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279