[(1R,9R,10S,12R,13S,14R,16S,17S,18R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate
PubChem CID: 131881743
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1C2C3CCC4C2CC12C1CCCCC1CC2C4C3)C1CCCCC1 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | CC[C@H][C@@H]C[C@@H]N[C@@H]6O))[C@@H][C@H]6[C@@H]OC=O)cccOC))ccc6)OC)))OC))))))))[C@][C@H]7NC)cc5cccc6))))))))C5 |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Ajmaline-sarpagine alkaloids |
| Scaffold Graph Node Level | OC(OC1C2C3CCN4C2CC12C1CCCCC1NC2C4C3)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 920.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,9R,10S,12R,13S,14R,16S,17S,18R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H36N2O6 |
| Scaffold Graph Node Bond Level | O=C(OC1C2C3CCN4C2CC12c1ccccc1NC2C4C3)c1ccccc1 |
| Inchi Key | JCRQPLRRHXVYJF-IBICUDAGSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | ajmalimine, ajmalimine (21-trimethoxybenzoyl ajmaline) |
| Esol Class | Moderately soluble |
| Functional Groups | C[C@@H](O)N(C)C, cC(=O)OC, cN(C)C, cOC |
| Compound Name | [(1R,9R,10S,12R,13S,14R,16S,17S,18R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate |
| Exact Mass | 520.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 520.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H36N2O6/c1-6-16-17-13-20-26-30(18-9-7-8-10-19(18)31(26)2)14-21(32(20)28(16)33)24(17)27(30)38-29(34)15-11-22(35-3)25(37-5)23(12-15)36-4/h7-12,16-17,20-21,24,26-28,33H,6,13-14H2,1-5H3/t16-,17-,20-,21-,24-,26-,27+,28+,30+/m0/s1 |
| Smiles | CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H]([C@H]2[C@H]5OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)N3[C@@H]1O)C7=CC=CC=C7N4C |
| 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 Rauvolfia Serpentina (Plant) Rel Props:Reference:https://doi.org/10.1186/s12906-015-0683-7