(9R,12R,14S,16S,17S,18S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
PubChem CID: 101660347
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CC4CCC3C3CC21CC43 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | CCC[C@@H]CCN[C@H]6O))[C@@H][C@H]6[C@H]O)C[C@H]7NC)cc5cccc6))))))))C5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Ajmaline-sarpagine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C3CC4CCN3C3CC21CC43 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 570.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (9R,12R,14S,16S,17S,18S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)NC1C3CC4CCN3C3CC21CC43 |
| Inchi Key | CJDRUOGAGYHKKD-XJHJYMQISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | isosandwicine |
| Esol Class | Soluble |
| Functional Groups | CO, C[C@H](O)N(C)C, cN(C)C |
| Compound Name | (9R,12R,14S,16S,17S,18S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol |
| Exact Mass | 326.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| 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/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10?,11-,14?,15-,16-,17-,18-,19-,20?/m0/s1 |
| Smiles | CCC1[C@@H]2CC3[C@H]4C5(C[C@@H]([C@H]2[C@@H]5O)N3[C@H]1O)C6=CC=CC=C6N4C |
| 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