(1R,2R,4S,5R,8S,10S,12R,13S,14R,16R,17R,19R)-11-ethyl-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosane-16,19-diol
PubChem CID: 101604998
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC23CC1CCC2C12C4CCC5C(C4)CC1C3CC52 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | CCN[C@@H][C@@H]C[C@H][C@@]5[C@H]O[C@H]9[C@]6C)CC6))))))[C@H][C@]6C[C@H]C=C)[C@H]5O)))[C@@H]C6)O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CC1CCC2C12C4CCC5C(NC1C3CC52)O4 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 739.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2R,4S,5R,8S,10S,12R,13S,14R,16R,17R,19R)-11-ethyl-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosane-16,19-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H31NO3 |
| Scaffold Graph Node Bond Level | C=C1CC23CC1CCC2C12C4CCC5C(NC1C3CC52)O4 |
| Inchi Key | ULFMQUVPNJZNKM-BLUNSNFGSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 12-epidehydro-napelline, 12-epidehydronapelline |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CN(C)[C@H](C)OC, CO |
| Compound Name | (1R,2R,4S,5R,8S,10S,12R,13S,14R,16R,17R,19R)-11-ethyl-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosane-16,19-diol |
| Exact Mass | 357.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 357.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 357.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H31NO3/c1-4-23-17-12-7-14-20(3)6-5-16(26-19(20)23)22(14,17)15-8-13(24)11-9-21(12,15)18(25)10(11)2/h11-19,24-25H,2,4-9H2,1,3H3/t11-,12+,13-,14-,15-,16+,17-,18-,19+,20-,21+,22+/m1/s1 |
| Smiles | CCN1[C@@H]2[C@@H]3C[C@H]4[C@@]2([C@@H]5CC[C@]4([C@@H]1O5)C)[C@H]6[C@]37C[C@@H]([C@@H](C6)O)C(=C)[C@H]7O |
| 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 Napellus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279