17-O-Acetylajmaline
PubChem CID: 15942893
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| Compound Synonyms | 17-O-acetylajmaline, 21alpha-hydroxyajmalan-17alpha-yl acetate, CHEBI:37674, (1R,9R,10S,12R,13S,14R,16S,17S,18R)-13-Ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo(14.2.1.0,.0,.0,.0,)nonadeca-2,4,6-trien-18-yl acetic acid, (1R,9R,10S,12R,13S,14R,16S,17S,18R)-13-Ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.0,.0,.0,.0,]nonadeca-2,4,6-trien-18-yl acetic acid, ((1R,9R,10S,12R,13S,14R,16S,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) acetate, [(1R,9R,10S,12R,13S,14R,16S,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] acetate, Q27117222, 19918-92-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 53.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CC4CCC3C3CC21CC43 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | CC[C@@H][C@@H]O)N[C@@H]C[C@H]6C[C@H]6[C@H][C@@]C7OC=O)C))))C8)ccN5C))cccc6 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Ajmaline-sarpagine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C3CC4CCN3C3CC21CC43 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,9R,10S,12R,13S,14R,16S,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] acetate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H28N2O3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)NC1C3CC4CCN3C3CC21CC43 |
| Inchi Key | SRISWFJLVRCABV-HUXZXPIYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 17-o-acetylajmaline |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, C[C@@H](O)N(C)C, cN(C)C |
| Compound Name | 17-O-Acetylajmaline |
| Exact Mass | 368.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.21 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.5 |
| 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/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/t12-,13-,16-,17-,18?,19-,20+,21+,22+/m0/s1 |
| Smiles | CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5OC(=O)C)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