(1S,2R,4S,7S,8S,11R,12R,18R,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15-dione
PubChem CID: 102067276
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3C(CCC4C(C5CCCC5)CC(C)C5CC543)C2CC1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | O=CC=C[C@][C@H]CO7)C)C))C[C@H][C@@][C@@H]6CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7cccoc5)))))))))))C)))))C))O))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C(C4CCOC4)OC(O)C4OC324)CO1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 943.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2R,4S,7S,8S,11R,12R,18R,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H32O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(CCC3C2CCC2C(c4ccoc4)OC(=O)C4OC423)CO1 |
| Inchi Key | ADZYDUJXHKLXCN-VXONQGSUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 7alpha-obacunol |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(=O)C=CC, C[C@]12CCOC(=O)[C@H]1O2, coc |
| Compound Name | (1S,2R,4S,7S,8S,11R,12R,18R,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15-dione |
| Exact Mass | 456.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 456.5 |
| 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/C26H32O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-17,19-20,27H,6,10,12H2,1-5H3/t15-,16+,17-,19+,20-,23-,24+,25+,26-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4C[C@H]([C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)O)(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
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