1-[(12S,13R,14R,19R,21S)-14-hydroxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-11-yl]ethanone
PubChem CID: 101667973
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 53.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C3CC4C(CCC45C4CCCCC4CC25)CC3C1 |
| Np Classifier Class | Corynanthe type, Strychnos type |
| Deep Smiles | 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 | 26.0 |
| Classyfire Class | Strychnos alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C3COCCC4CN5CCC21C5CC43 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[(12S,13R,14R,19R,21S)-14-hydroxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-11-yl]ethanone |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24N2O3 |
| Scaffold Graph Node Bond Level | C1=C2CN3CCC45c6ccccc6NC4C(COC1)C2CC35 |
| Inchi Key | QSDMAJZSSDNJPO-BEADDXDSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | diaboline |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO[C@H](C)O, cN(C)C(C)=O |
| Compound Name | 1-[(12S,13R,14R,19R,21S)-14-hydroxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-11-yl]ethanone |
| Exact Mass | 352.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.4 |
| 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/C21H24N2O3/c1-12(24)23-16-5-3-2-4-15(16)21-7-8-22-11-13-6-9-26-20(25)18(19(21)23)14(13)10-17(21)22/h2-6,14,17-20,25H,7-11H2,1H3/t14-,17-,18+,19-,20+,21?/m0/s1 |
| Smiles | CC(=O)N1[C@H]2[C@H]3[C@H]4C[C@H]5C2(CCN5CC4=CCO[C@H]3O)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 Acacia Polyacantha (Plant) Rel Props:Reference:ISBN:9788190115162 - 2. Outgoing r'ship
FOUND_INto/from Strychnos Ignatii (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Strychnos Potatorum (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042084