[(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-ethoxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID: 102316290
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 95.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | CCO[C@]C[C@H]OC))[C@@][C@@H][C@H]6[C@@H]C5)[C@@][C@H][C@@H]%10[C@H]OC))[C@@H]5[C@@]CN7CC))))COC)))CC[C@@H]9OC)))))))))))))OC=O)cccccc6)))))))))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-ethoxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H49NO8 |
| Scaffold Graph Node Bond Level | O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 |
| Inchi Key | DEHLDAIYGWHTOY-QXJVXYSCSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | 4-o-benzoyl-8-ethoxy-bikhaconine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO, COC, cC(=O)OC |
| Compound Name | [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-ethoxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Exact Mass | 599.346 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 599.346 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 599.8 |
| 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/C34H49NO8/c1-7-35-18-31(19-38-3)15-14-22(39-4)34-21-16-32(37)23(40-5)17-33(42-8-2,25(28(34)35)26(41-6)27(31)34)24(21)29(32)43-30(36)20-12-10-9-11-13-20/h9-13,21-29,37H,7-8,14-19H2,1-6H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,31+,32+,33-,34+/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)O)OC)OCC)OC)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 Chasmanthum (Plant) Rel Props:Reference:ISBN:9788171360536