(1R,2S,5S,9R,12S,13R,16S)-16-(dimethylamino)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one
PubChem CID: 132918182
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.299 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3C4CCC5CCCCC5C4CCC123 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | CN[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@@][C@H]6CC[C@@H]5CNC8=O)))C)))))))))))))C6))C)))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1NCC2CCC3C4CCC5CCCCC5C4CCC213 |
| Classyfire Subclass | Hydroxysteroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,5S,9R,12S,13R,16S)-16-(dimethylamino)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C23H36N2O |
| Scaffold Graph Node Bond Level | O=C1NCC2CCC3C4CC=C5CCCCC5C4CCC123 |
| Inchi Key | BEERHVKGSHXGPX-OXFPABETSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | antidysentericine |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CNC(C)=O |
| Compound Name | (1R,2S,5S,9R,12S,13R,16S)-16-(dimethylamino)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one |
| Exact Mass | 356.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.283 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 356.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H36N2O/c1-14-18-7-8-20-17-6-5-15-13-16(25(3)4)9-11-22(15,2)19(17)10-12-23(18,20)21(26)24-14/h5,14,16-20H,6-13H2,1-4H3,(H,24,26)/t14?,16-,17+,18+,19-,20-,22-,23-/m0/s1 |
| Smiles | CC1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)C(=O)N1 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
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