18-hydroxy-14-O-methylgadesine
PubChem CID: 129693803
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| Compound Synonyms | 18-hydroxy-14-O-methylgadesine |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2C3CC1CC3C13C4CCC5C(C4)CC1C2CC53 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | CO[C@H][C@H]C[C@H][C@]5O)[C@@]O)C[C@@H][C@@H]C[C@@H]9[C@@H]7[C@H]5O))))))OC))))))N[C@@H][C@]6CO))CCC8O6))))))CC |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2C3CC1CC3C13C4CCC5C(NC1C2CC53)O4 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 828.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1R,3R,5S,7S,10R,11S,12S,13R,14R,16S,17R,18S,19R)-4-ethyl-10-(hydroxymethyl)-12,16-dimethoxy-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H35NO7 |
| Scaffold Graph Node Bond Level | C1CC2C3CC1CC3C13C4CCC5C(NC1C2CC53)O4 |
| Inchi Key | GMIJIHKENVWFFK-ASRZDHOVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 18-hydroxy-14-o-methylgadesine |
| Esol Class | Poorly soluble |
| Functional Groups | CO, COC, CO[C@@H](C)N(C)C |
| Compound Name | 18-hydroxy-14-O-methylgadesine |
| Exact Mass | 437.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 437.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 437.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H35NO7/c1-4-24-18-22-11-7-10-12(29-2)8-21(27,14(11)15(10)26)23(18,28)17(30-3)16(22)20(9-25)6-5-13(22)31-19(20)24/h10-19,25-28H,4-9H2,1-3H3/t10-,11+,12-,13-,14+,15-,16+,17-,18+,19-,20-,21+,22?,23-/m0/s1 |
| Smiles | CCN1[C@H]2[C@]3([C@H]([C@H]4C2([C@@H]5CC[C@]4([C@@H]1O5)CO)[C@@H]6C[C@H]7[C@H](C[C@]3([C@H]6[C@H]7O)O)OC)OC)O |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
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