(1R,3S,5S,8R,9S,12S,15R,17R,18R,19R)-3,17-dihydroxy-5-methyl-13-methylidene-7-azaheptacyclo[10.6.1.01,8.05,18.07,17.09,15.015,19]nonadecan-10-one
PubChem CID: 101306721
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC23CC4C5CC6CCCC7(C64)C5C2C(C)CC1C37 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | O[C@H]C[C@]C)CN[C@H][C@@]C8)[C@@H]6[C@]5O)C[C@][C@H]6[C@H]CC=O)[C@H]%116)))C=C)C5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Quinolizidines |
| Scaffold Graph Node Level | CC1CC23CC4C5C6CCCC57C(C2C(O)CC1C37)N4C6 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 764.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,3S,5S,8R,9S,12S,15R,17R,18R,19R)-3,17-dihydroxy-5-methyl-13-methylidene-7-azaheptacyclo[10.6.1.01,8.05,18.07,17.09,15.015,19]nonadecan-10-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H25NO3 |
| Scaffold Graph Node Bond Level | C=C1CC23CC4C5C6CCCC57C(C2C(=O)CC1C37)N4C6 |
| Inchi Key | WOTTUVWPEYDWKI-SJRZISHPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | delnudine |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=O, CN(C)[C@@](C)(C)O, CO |
| Compound Name | (1R,3S,5S,8R,9S,12S,15R,17R,18R,19R)-3,17-dihydroxy-5-methyl-13-methylidene-7-azaheptacyclo[10.6.1.01,8.05,18.07,17.09,15.015,19]nonadecan-10-one |
| Exact Mass | 327.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 327.4 |
| 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/C20H25NO3/c1-9-4-18-7-20(24)16-17(2)5-10(22)6-19(16)14(18)11(9)3-12(23)13(18)15(19)21(20)8-17/h10-11,13-16,22,24H,1,3-8H2,2H3/t10-,11+,13+,14+,15+,16+,17+,18-,19-,20+/m0/s1 |
| Smiles | C[C@]12C[C@@H](C[C@]34[C@@H]1[C@@]5(C[C@]67[C@H]3[C@H](CC(=O)[C@@H]6[C@H]4N5C2)C(=C)C7)O)O |
| 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 Delphinium Denudatum (Plant) Rel Props:Reference:ISBN:9788172363130