Hetisine hydrochloride
PubChem CID: 24721577
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| Compound Synonyms | HETISINE HYDROCHLORIDE, 149926-20-5, FH65482 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC23CC4C5CC6CCCC7(C64)C5C2CC1CC37 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | O[C@H]C[C@@]C)CNC[C@@]C8)[C@@H]6[C@@H]5C[C@][C@H]6[C@H]O)[C@H]CC%116)O))C=C)C6.Cl |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CC4C5C6CCCC57C(C2CC1CC37)N4C6 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 709.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3S,5R,10R,11R,14R,16S,17R,18R,19S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,10,19-triol, hydrochloride |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28ClNO3 |
| Scaffold Graph Node Bond Level | C=C1CC23CC4C5C6CCCC57C(C2CC1CC37)N4C6 |
| Inchi Key | FYJNFPYTJQUYMD-HNYNTCTISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | atisine hydrochloride |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CN(C)C, CO, Cl |
| Compound Name | Hetisine hydrochloride |
| Exact Mass | 365.176 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 365.176 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 365.9 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H27NO3.ClH/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18, /h9-17,22-24H,1,3-7H2,2H3, 1H/t9-,10-,11-,12?,13-,14+,15+,16+,17?,18-,19-,20-, /m0./s1 |
| Smiles | C[C@@]12C[C@@H](C[C@]34[C@@H]1[C@@H]5C[C@]67[C@H]3[C@@H]([C@H]([C@@H](C6C4N5C2)O)C(=C)C7)O)O.Cl |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
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