(16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
PubChem CID: 5316031
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13 |
| Np Classifier Class | Pregnane steroids, Steroidal alkaloids |
| Deep Smiles | N[C@H]CCCC=CCCC6CCCC6CCC5CNC8)C))C)))))))))))))C6))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H36N2 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC34CNCC3CCC4C2C1 |
| Inchi Key | MDZRHDNUSKCTSP-MLCXWSTKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | conamine |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CN, CN(C)C |
| Compound Name | (16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine |
| Exact Mass | 328.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.288 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 328.5 |
| 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/C22H36N2/c1-14-18-6-7-20-17-5-4-15-12-16(23)8-10-21(15,2)19(17)9-11-22(18,20)13-24(14)3/h4,14,16-20H,5-13,23H2,1-3H3/t14?,16-,17?,18?,19?,20?,21?,22?/m0/s1 |
| Smiles | CC1C2CCC3C2(CCC4C3CC=C5C4(CC[C@@H](C5)N)C)CN1C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids, Pseudoalkaloids |
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