[(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18S)-11-ethyl-8,9,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
PubChem CID: 14108150
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL399468 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | COC[C@@]CC[C@@H][C@@][C@@H]6[C@H]OC))[C@@]C5NC%11)CC))))O)[C@@][C@@H][C@H]7C[C@@H][C@@H]5OC=O)C))))[C@H]C7)OC)))))))O))))))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 903.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18S)-11-ethyl-8,9,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H41NO8 |
| Scaffold Graph Node Bond Level | C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 |
| Inchi Key | TUFFXFNBZVRWRL-ADRDWWJJSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 14-acetyldelcosine, acetyldelcosine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CN(C)C, CO, COC |
| Compound Name | [(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18S)-11-ethyl-8,9,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate |
| Exact Mass | 495.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 495.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 495.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H41NO8/c1-6-27-11-23(12-32-3)8-7-17(29)25-15-9-14-16(33-4)10-24(30,18(15)19(14)35-13(2)28)26(31,22(25)27)21(34-5)20(23)25/h14-22,29-31H,6-12H2,1-5H3/t14-,15-,16+,17+,18-,19+,20-,21+,22?,23+,24-,25+,26+/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)OC)O)COC |
| 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 Consolida Ajacis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279