methyl (1S,10S,12S,13E,18R)-13-ethylidene-18-[(3,4,5-trimethoxybenzoyl)oxymethyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
PubChem CID: 131636676
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 95.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1C2CC3C(CCC14C1CCCCC1CC34)CC2C)C1CCCCC1 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)[C@]COC=O)cccOC))ccc6)OC)))OC)))))))))[C@H]C[C@H]C=Ncc[C@@]95CCN9C/C/%13=C/C))))))))cccc6 |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Corynanthean-type alkaloids |
| Scaffold Graph Node Level | CC1CN2CCC34C5CCCCC5NC3C2CC1C4COC(O)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,10S,12S,13E,18R)-13-ethylidene-18-[(3,4,5-trimethoxybenzoyl)oxymethyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H34N2O7 |
| Scaffold Graph Node Bond Level | C=C1CN2CCC34C(=Nc5ccccc53)C2CC1C4COC(=O)c1ccccc1 |
| Inchi Key | VFYWKVVSDATOPJ-ZETIQUPNSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | alstolenine |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CN(C)C, COC(C)=O, cC(=O)OC, cN=C(C)C, cOC |
| Compound Name | methyl (1S,10S,12S,13E,18R)-13-ethylidene-18-[(3,4,5-trimethoxybenzoyl)oxymethyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate |
| Exact Mass | 546.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.237 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 546.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C31H34N2O7/c1-6-18-16-33-12-11-30-20-9-7-8-10-22(20)32-27(30)23(33)15-21(18)31(30,29(35)39-5)17-40-28(34)19-13-24(36-2)26(38-4)25(14-19)37-3/h6-10,13-14,21,23H,11-12,15-17H2,1-5H3/b18-6-/t21-,23-,30+,31-/m0/s1 |
| Smiles | C/C=C\1/CN2CC[C@@]34C5=CC=CC=C5N=C3[C@@H]2C[C@@H]1[C@@]4(COC(=O)C6=CC(=C(C(=C6)OC)OC)OC)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Venenata (Plant) Rel Props:Reference:ISBN:9788185042114