(1S,9R,11S,12S,20R,22S)-11,22-dimethyl-2,13-dioxa-10,21-diazatricyclo[18.2.2.29,12]hexacosane-3,14-dione
PubChem CID: 11373576
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCC2CCC(CC2)CC(C)CCCCCC2CCC(CC2)C1 |
| Np Classifier Class | Piperidine alkaloids |
| Deep Smiles | O=CCCCCC[C@@H]CC[C@@H][C@@H]N6)C))OC=O)CCCCC[C@@H]CC[C@H]O%22)[C@H]C)N6 |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | OC1CCCCCC2CCC(CN2)OC(O)CCCCCC2CCC(CN2)O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,9R,11S,12S,20R,22S)-11,22-dimethyl-2,13-dioxa-10,21-diazatricyclo[18.2.2.29,12]hexacosane-3,14-dione |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H42N2O4 |
| Scaffold Graph Node Bond Level | O=C1CCCCCC2CCC(CN2)OC(=O)CCCCCC2CCC(CN2)O1 |
| Inchi Key | XOGWGGHUKKQJPR-RBFKZVKLSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | azimine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CNC |
| Compound Name | (1S,9R,11S,12S,20R,22S)-11,22-dimethyl-2,13-dioxa-10,21-diazatricyclo[18.2.2.29,12]hexacosane-3,14-dione |
| Exact Mass | 422.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.6 |
| 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/C24H42N2O4/c1-17-21-15-13-19(25-17)9-5-3-8-12-24(28)30-22-16-14-20(26-18(22)2)10-6-4-7-11-23(27)29-21/h17-22,25-26H,3-16H2,1-2H3/t17-,18-,19+,20+,21-,22-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@H](N1)CCCCCC(=O)O[C@H]3CC[C@@H](CCCCCC(=O)O2)N[C@H]3C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Azima Tetracantha (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172360481; ISBN:9788172361150; ISBN:9788185042053; ISBN:9789327275590