[(1S,2R,3R,4R,5S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-6-en-4-yl] 3,4-dimethoxybenzoate
PubChem CID: 102150082
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 3.0 |
| 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]5[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6)OC)))OC)))))))))C=C7))O)))))O)))))[C@H]C[C@H]8O)))OC |
| Heavy Atom Count | 44.0 |
| 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 | 1170.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3R,4R,5S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-6-en-4-yl] 3,4-dimethoxybenzoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H45NO10 |
| Scaffold Graph Node Bond Level | O=C(OC1C2C=CC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 |
| Inchi Key | NJYZKZQUSDVDQW-JLONTHJPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | balfourine |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CN(C)C, CO, COC, cC(=O)OC, cOC |
| Compound Name | [(1S,2R,3R,4R,5S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-6-en-4-yl] 3,4-dimethoxybenzoate |
| Exact Mass | 615.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 615.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 615.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H45NO10/c1-7-34-15-30(16-39-2)21(35)13-22(42-5)33-18-14-31(37)10-11-32(38,24(27(33)34)25(43-6)26(30)33)23(18)28(31)44-29(36)17-8-9-19(40-3)20(12-17)41-4/h8-12,18,21-28,35,37-38H,7,13-16H2,1-6H3/t18-,21-,22+,23-,24+,25+,26-,27-,28-,30+,31-,32-,33+/m1/s1 |
| Smiles | CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C=C[C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)O)OC)OC)O)COC |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Lethale (Plant) Rel Props:Reference:ISBN:9788185042145