[(1R,9R,10S,12R,13S,14R,16S,17R,18R)-4-acetyl-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-yl] acetate
PubChem CID: 102278633
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 70.1 |
| 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]C[C@@H]N[C@@H]6O))[C@@H][C@@H]6[C@@H]OC=O)C)))[C@][C@H]7NC)cc5cccc6))C=O)C))))))))C5 |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Ajmaline-sarpagine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C3CC4CCN3C3CC21CC43 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 787.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,9R,10S,12R,13S,14R,16S,17R,18R)-4-acetyl-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H30N2O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)NC1C3CC4CCN3C3CC21CC43 |
| Inchi Key | HCAKSQLCJKRVQI-SJXKWLFXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | ajmalinimine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, C[C@@H](O)N(C)C, cC(C)=O, cN(C)C |
| Compound Name | [(1R,9R,10S,12R,13S,14R,16S,17R,18R)-4-acetyl-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-yl] acetate |
| Exact Mass | 410.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.221 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 410.5 |
| Gi Absorption | False |
| 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/C24H30N2O4/c1-5-14-15-9-18-21-24(16-8-13(11(2)27)6-7-17(16)25(21)4)10-19(26(18)23(14)29)20(15)22(24)30-12(3)28/h6-8,14-15,18-23,29H,5,9-10H2,1-4H3/t14-,15-,18-,19-,20+,21-,22+,23+,24+/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)C)N3[C@@H]1O)C6=C(N4C)C=CC(=C6)C(=O)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 Rauvolfia Serpentina (Plant) Rel Props:Reference:https://doi.org/10.1186/s12906-015-0683-7