(4R,15S,16S,18R)-15-ethyl-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-5,7,9,11-tetraen-4-ol
PubChem CID: 13783711
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CC(CCC12)CC1CC31 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | CC[C@]CCC=Ncc[C@@]5CCNC%12)C[C@@H][C@H]%14O3)))))))O))cccc6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC3CN(CCC12)CC1OC31 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4R,15S,16S,18R)-15-ethyl-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-5,7,9,11-tetraen-4-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)N=C1CCC3CN(CCC12)CC1OC31 |
| Inchi Key | ZTCJOOIYHFZAQO-OQIJWPOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | voaphylline hydroxyindolenine, voaphylline-hydroxyindolenine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, C[C@H]1O[C@H]1C, cN=C(C)C |
| Compound Name | (4R,15S,16S,18R)-15-ethyl-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-5,7,9,11-tetraen-4-ol |
| Exact Mass | 312.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.184 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 312.4 |
| 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/C19H24N2O2/c1-2-18-8-7-16-19(22,13-5-3-4-6-14(13)20-16)9-10-21(12-18)11-15-17(18)23-15/h3-6,15,17,22H,2,7-12H2,1H3/t15-,17-,18+,19-/m1/s1 |
| Smiles | CC[C@]12CCC3=NC4=CC=CC=C4[C@@]3(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 |
- 1. Outgoing r'ship
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