[(1S,2R,3S,4R,5S,6S,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] 3,4-dimethoxybenzoate
PubChem CID: 102059848
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 125.0 |
| 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)OC)))OC))))))))))))O))OC))))))))[C@H]C[C@H]8O)))OC |
| Heavy Atom Count | 45.0 |
| 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 | 1180.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3S,4R,5S,6S,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] 3,4-dimethoxybenzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H47NO10 |
| Scaffold Graph Node Bond Level | O=C(OC1C2CC=C3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWCSAXLOUNZFKK-BKAXPQNUSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7352941176470589 |
| Logs | -3.961 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.44 |
| Synonyms | falaconitine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO, COC, cC(=O)OC, cOC |
| Compound Name | [(1S,2R,3S,4R,5S,6S,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] 3,4-dimethoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 629.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 629.32 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 629.7 |
| 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 |
| Esol | -3.639998066666669 |
| Inchi | InChI=1S/C34H47NO10/c1-8-35-15-32(16-39-2)22(36)13-24(43-6)34-19-14-33(38)23(42-5)12-18(26(29(34)35)27(44-7)28(32)34)25(19)30(33)45-31(37)17-9-10-20(40-3)21(11-17)41-4/h9-12,19,22-30,36,38H,8,13-16H2,1-7H3/t19-,22-,23+,24+,25-,26+,27+,28-,29-,30-,32+,33+,34+/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(=C(C=C7)OC)OC)O)OC)OC)OC)O)COC |
| Nring | 7.0 |
| 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:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Marsdenia Tinctoria (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Maytenus Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all