(9R,12R,13S,14R,16S,17S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-triene-6,14,18-triol
PubChem CID: 102271366
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 67.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CC4CCC3C3CC21CC43 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | CC[C@H][C@@H]CCN[C@@H]6O))[C@@H][C@H]6[C@@H]O)C[C@H]7NC)cc5cccc6O)))))))))C5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Ajmaline-sarpagine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C3CC4CCN3C3CC21CC43 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (9R,12R,13S,14R,16S,17S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-triene-6,14,18-triol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26N2O3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)NC1C3CC4CCN3C3CC21CC43 |
| Inchi Key | RAGDTPVHROXSDN-KHDRFSGKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 12-hydroxyajmaline |
| Esol Class | Soluble |
| Functional Groups | CN(C)[C@@H](C)O, CO, cN(C)C, cO |
| Compound Name | (9R,12R,13S,14R,16S,17S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-triene-6,14,18-triol |
| Exact Mass | 342.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| 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/C20H26N2O3/c1-3-9-10-7-12-17-20(11-5-4-6-14(23)16(11)21(17)2)8-13(15(10)18(20)24)22(12)19(9)25/h4-6,9-10,12-13,15,17-19,23-25H,3,7-8H2,1-2H3/t9-,10-,12?,13-,15-,17-,18+,19+,20?/m0/s1 |
| Smiles | CC[C@H]1[C@@H]2CC3[C@H]4C5(C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O)C6=C(N4C)C(=CC=C6)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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