(1R,3R,4S,5R,8R,9S,11S,14R,17S,18R)-3,4-dihydroxy-5,7-dimethyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-10,16-dione
PubChem CID: 101685340
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC23CC(C)C4C5CCCC46C(CC5)C2C(C)C1CC36 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | CNC[C@]C)[C@H]O)[C@@H]C[C@@][C@H]8[C@H]C=O)[C@H]C[C@@H]7[C@]6CC=O)[C@H]%15%11)))CC6=C))))))))))))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CC(O)C4C5CCCC46C(NC5)C2C(O)C1CC36 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 793.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,3R,4S,5R,8R,9S,11S,14R,17S,18R)-3,4-dihydroxy-5,7-dimethyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-10,16-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H27NO4 |
| Scaffold Graph Node Bond Level | C=C1CC23CC(=O)C4C5CCCC46C(NC5)C2C(=O)C1CC36 |
| Inchi Key | LHSMCOYXDSMPQS-ULBWLWKQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | hetidine |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C, CC(C)=O, CN(C)C, CO |
| Compound Name | (1R,3R,4S,5R,8R,9S,11S,14R,17S,18R)-3,4-dihydroxy-5,7-dimethyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-10,16-dione |
| Exact Mass | 357.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 357.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 357.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H27NO4/c1-9-5-20-6-11(23)16-19(2)8-22(3)17-14(20)15(25)10(9)4-13(20)21(16,17)7-12(24)18(19)26/h10,12-14,16-18,24,26H,1,4-8H2,2-3H3/t10-,12+,13+,14+,16+,17+,18+,19-,20+,21+/m0/s1 |
| Smiles | C[C@]12CN([C@@H]3[C@H]4C(=O)[C@H]5C[C@H]6[C@@]3([C@@H]1C(=O)C[C@]64CC5=C)C[C@H]([C@H]2O)O)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Heterophyllum (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360481; ISBN:9788185042053; ISBN:9788190648912; ISBN:9789327275590 - 2. Outgoing r'ship
FOUND_INto/from Aconitum Palmatum (Plant) Rel Props:Reference:ISBN:9788185042138