[(12S,13R,14S,19R,21S)-11-acetyl-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl] acetate
PubChem CID: 101286227
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C3CC4C(CCC45C4CCCCC4CC25)CC3C1 |
| Np Classifier Class | Corynanthe type, Strychnos type |
| Deep Smiles | CC=O)O[C@@H]OCC=C[C@H][C@@H]7[C@@H]NC=O)C))ccC5[C@H]C9)NC%11)CC5)))))cccc6 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Strychnos alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C3COCCC4CN5CCC21C5CC43 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 781.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(12S,13R,14S,19R,21S)-11-acetyl-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C23H26N2O4 |
| Scaffold Graph Node Bond Level | C1=C2CN3CCC45c6ccccc6NC4C(COC1)C2CC35 |
| Inchi Key | ZRBMSORDEMTJNR-PDCDEOOLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | henningsamine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO[C@H](C)OC(C)=O, cN(C)C(C)=O |
| Compound Name | [(12S,13R,14S,19R,21S)-11-acetyl-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl] acetate |
| Exact Mass | 394.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 394.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H26N2O4/c1-13(26)25-18-6-4-3-5-17(18)23-8-9-24-12-15-7-10-28-22(29-14(2)27)20(21(23)25)16(15)11-19(23)24/h3-7,16,19-22H,8-12H2,1-2H3/t16-,19-,20+,21-,22-,23?/m0/s1 |
| Smiles | CC(=O)N1[C@H]2[C@H]3[C@H]4C[C@H]5C2(CCN5CC4=CCO[C@H]3OC(=O)C)C6=CC=CC=C61 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Potatorum (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042145