(3S,4S,6R,11R)-3-ethyl-11-hydroxy-5-oxa-8,18-diazapentacyclo[9.7.1.13,8.04,6.012,17]icosa-1(18),12,14,16-tetraen-19-one
PubChem CID: 101243263
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CC3CC(CCC1C1CCCCC1C2)CC1CC31 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | CC[C@@]CNCC[C@@]C=O)C=Ncccccc%106)))))))C9)))O))))C[C@@H][C@H]6O3 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1C2CC3CN(CCC1C1CCCCC1N2)CC1OC31 |
| Classyfire Subclass | Quinolones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,4S,6R,11R)-3-ethyl-11-hydroxy-5-oxa-8,18-diazapentacyclo[9.7.1.13,8.04,6.012,17]icosa-1(18),12,14,16-tetraen-19-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22N2O3 |
| Scaffold Graph Node Bond Level | O=C1C2=Nc3ccccc3C1CCN1CC(C2)C2OC2C1 |
| Inchi Key | JYOSOFOPWRUQKW-OQIJWPOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | voaharine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, C[C@H]1O[C@H]1C, cN=C(C)C(C)=O |
| Compound Name | (3S,4S,6R,11R)-3-ethyl-11-hydroxy-5-oxa-8,18-diazapentacyclo[9.7.1.13,8.04,6.012,17]icosa-1(18),12,14,16-tetraen-19-one |
| Exact Mass | 326.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 326.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H22N2O3/c1-2-18-9-14-16(22)19(23,12-5-3-4-6-13(12)20-14)7-8-21(11-18)10-15-17(18)24-15/h3-6,15,17,23H,2,7-11H2,1H3/t15-,17-,18+,19-/m1/s1 |
| Smiles | CC[C@]12CC3=NC4=CC=CC=C4[C@@](C3=O)(CCN(C1)C[C@@H]5[C@H]2O5)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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