CID 120699
PubChem CID: 120699
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| Compound Synonyms | DTXSID20197562, Q27106135 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCCCC(C2CCCC2)C(C)CCCCCCC1C1CCCC1 |
| Deep Smiles | C[C@@H]CCC[C@@H]C=O)OC[C@@H]CCC[C@@H]C=O)OC%16)))[C@@H]CN=CN5)N)))))))))C)))))[C@@H]CN=CN5)N |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | OC1OCCCCCC(C2CNCN2)C(O)OCCCCCC1C1CNCN1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,7R,11R,15R)-3,11-bis[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-7,15-dimethyl-1,9-dioxacyclohexadecane-2,10-dione |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H38N6O4 |
| Scaffold Graph Node Bond Level | O=C1OCCCCCC(C2CN=CN2)C(=O)OCCCCCC1C1CN=CN1 |
| Inchi Key | CGGAHJGHSHWGLE-WJQMWINMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | chaksine |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, NC1=NCCN1 |
| Compound Name | CID 120699 |
| Exact Mass | 450.295 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.295 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 450.6 |
| Gi Absorption | False |
| 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/C22H38N6O4/c1-13-5-3-7-15(17-9-25-21(23)27-17)20(30)32-12-14(2)6-4-8-16(19(29)31-11-13)18-10-26-22(24)28-18/h13-18H,3-12H2,1-2H3,(H3,23,25,27)(H3,24,26,28)/t13-,14-,15-,16-,17+,18+/m1/s1 |
| Smiles | C[C@@H]1CCC[C@@H](C(=O)OC[C@@H](CCC[C@@H](C(=O)OC1)[C@@H]2CN=C(N2)N)C)[C@@H]3CN=C(N3)N |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
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