(1S,2R,9R,10S,12S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-one
PubChem CID: 12444870
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C2CC3CCCCC3C1C2 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | O[C@H]CCN[C@@H]C6)[C@H]C[C@@H]C6)[C@@H]NC6=O))CCCC6 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Lupin alkaloids |
| Scaffold Graph Node Level | OC1C2CC(CN3CCCCC23)C2CCCCN12 |
| Classyfire Subclass | Sparteine, lupanine, and related alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 386.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,9R,10S,12S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24N2O2 |
| Scaffold Graph Node Bond Level | O=C1C2CC(CN3CCCCC23)C2CCCCN12 |
| Inchi Key | UGCQEPKCDSOOAO-QNSTZXKLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | virgiline |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C, CN(C)C(C)=O, CO |
| Compound Name | (1S,2R,9R,10S,12S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-one |
| Exact Mass | 264.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.184 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 264.36 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24N2O2/c18-11-4-6-16-9-10-7-12(14(16)8-11)15(19)17-5-2-1-3-13(10)17/h10-14,18H,1-9H2/t10-,11-,12+,13+,14-/m0/s1 |
| Smiles | C1CCN2[C@H](C1)[C@H]3C[C@@H](C2=O)[C@@H]4C[C@H](CCN4C3)O |
| 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 Calpurnia Aurea (Plant) Rel Props:Reference:ISBN:9788185042138