[(1S,2R,3S,4R,5S,6R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-7-en-4-yl] benzoate
PubChem CID: 101419698
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | COC[C@]CNCC))[C@H][C@][C@@H]6[C@@H]OC))[C@@H]5C=C[C@H][C@]C[C@@H]%10[C@@H]7[C@H]5OC=O)cccccc6))))))))))))O))OC))))))))[C@H]C[C@H]8O)))OC |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3S,4R,5S,6R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-7-en-4-yl] benzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H43NO8 |
| Scaffold Graph Node Bond Level | O=C(OC1C2CC=C3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 |
| Inchi Key | CCBSMPVKKCPBNN-WUJCJJIFSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | mithaconitine |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CN(C)C, CO, COC, cC(=O)OC |
| Compound Name | [(1S,2R,3S,4R,5S,6R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-7-en-4-yl] benzoate |
| Exact Mass | 569.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 569.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 569.7 |
| 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/C32H43NO8/c1-6-33-15-30(16-37-2)20(34)13-22(39-4)32-19-14-31(36)21(38-3)12-18(24(27(32)33)25(40-5)26(30)32)23(19)28(31)41-29(35)17-10-8-7-9-11-17/h7-12,19-28,34,36H,6,13-16H2,1-5H3/t19-,20-,21-,22+,23-,24+,25+,26-,27-,28-,30+,31+,32+/m1/s1 |
| Smiles | CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)C5=C[C@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)O)OC)OC)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 Aconitum Lethale (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375; ISBN:9788172360481; ISBN:9788185042084