[(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate
PubChem CID: 20055964
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | COC[C@@]CC[C@@H][C@@][C@@H]6[C@@H]OC))[C@@H]C5NC%11)CC))))[C@@][C@@H][C@H]7C[C@@H][C@@H]5OC=O)cccccc6)OC)))OC)))))))))[C@H]C7)OC)))))))OC=O)C))))))))OC |
| Heavy Atom Count | 47.0 |
| 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 | 1200.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H51NO10 |
| Scaffold Graph Node Bond Level | O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 |
| Inchi Key | OAEWQXOVIJBDNO-BFTBLJQHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | falconericine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CN(C)C, COC, cC(=O)OC, cOC |
| Compound Name | [(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate |
| Exact Mass | 657.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 657.351 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 657.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H51NO10/c1-9-37-17-34(18-40-3)13-12-26(44-7)36-22-15-21-25(43-6)16-35(47-19(2)38,28(32(36)37)30(45-8)31(34)36)27(22)29(21)46-33(39)20-10-11-23(41-4)24(14-20)42-5/h10-11,14,21-22,25-32H,9,12-13,15-18H2,1-8H3/t21-,22-,25+,26+,27-,28+,29+,30+,31-,32?,34+,35-,36+/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)OC)OC(=O)C)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 Ferox (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Aconitum Lethale (Plant) Rel Props:Reference:ISBN:9788185042114