(1R,2S,5S,6S,9R,12S,13S,16S,18S)-N,6,7,13-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosan-16-amine
PubChem CID: 102093821
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 15.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | CN[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@@][C@H]6CC[C@@H]5[C@@H]NC8)C))C))))))))))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,5S,6S,9R,12S,13S,16S,18S)-N,6,7,13-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosan-16-amine |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H40N2 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 |
| Inchi Key | ROMMFYOMFNJWDB-JHITXLNUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | dihydroisoconessimine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CNC |
| Compound Name | (1R,2S,5S,6S,9R,12S,13S,16S,18S)-N,6,7,13-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosan-16-amine |
| Exact Mass | 344.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.319 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 344.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H40N2/c1-15-19-7-8-21-18-6-5-16-13-17(24-3)9-11-22(16,2)20(18)10-12-23(19,21)14-25(15)4/h15-21,24H,5-14H2,1-4H3/t15-,16-,17-,18+,19+,20-,21-,22-,23-/m0/s1 |
| Smiles | C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)NC)C)CN1C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
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