Acoforine
PubChem CID: 118856031
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| Compound Synonyms | acoforine, ((2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-8-ethoxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecan-4-yl) acetate, (1R,2R,3R,4R,5R,6S,8S,9R,10S,13R,16S,17S)-8-Ethoxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.1,.0,.0,.0,)nonadecan-4-yl acetic acid, (1R,2R,3R,4R,5R,6S,8S,9R,10S,13R,16S,17S)-8-Ethoxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-4-yl acetic acid, [(2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-8-ethoxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate, 95690-59-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | CCO[C@]C[C@H]OC))[C@@H][C@@H][C@H]6[C@H]C[C@H][C@@H]%10C[C@@H]5[C@@]CN7CC))))COC)))CCC9OC)))))))))))C5)))OC=O)C |
| 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 | 853.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-8-ethoxy-11-ethyl-6,16-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 | 2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H45NO6 |
| Scaffold Graph Node Bond Level | C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 |
| Inchi Key | MBNBAHNWJUHSQR-LEYMWFIESA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | acoforine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CN(C)C, COC |
| Compound Name | Acoforine |
| Exact Mass | 491.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 491.325 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 491.7 |
| 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/C28H45NO6/c1-7-29-14-26(15-31-4)10-9-22(33-6)28-18-11-17-20(32-5)13-27(34-8-2,19(25(28)29)12-21(26)28)23(18)24(17)35-16(3)30/h17-25H,7-15H2,1-6H3/t17-,18-,19+,20+,21-,22+,23-,24+,25-,26+,27+,28?/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H](C34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)OCC)OC)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 Aconitum Gymnandrum (Plant) Rel Props:Reference:ISBN:9788185042145