methyl (2R)-2-[(1R,2S,5R,6R,13S,14R,16S)-6-(furan-3-yl)-14-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]-2-hydroxyacetate
PubChem CID: 21636326
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| Compound Synonyms | SCHEMBL2518205 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC2)C2CCC3C4CCCC(CC3C2C1)C4C |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)[C@@H][C@@H][C@@]C)[C@H]CC[C@@]C=C6C[C@H]C%10=O))[C@H]C%12C)C))O)))))CC=O)O[C@H]6ccocc5))))))))))C)))))))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CC4CCCC(C4O)C3CCC2C(C2CCOC2)O1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 984.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (2R)-2-[(1R,2S,5R,6R,13S,14R,16S)-6-(furan-3-yl)-14-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]-2-hydroxyacetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H34O8 |
| Scaffold Graph Node Bond Level | O=C1CC2=C3CC4CCCC(C4=O)C3CCC2C(c2ccoc2)O1 |
| Inchi Key | CWIUUACMAKLANV-UFQDEJKPSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | swietenolide |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=C(C)C, CC(C)=O, CO, COC(C)=O, coc |
| Compound Name | methyl (2R)-2-[(1R,2S,5R,6R,13S,14R,16S)-6-(furan-3-yl)-14-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]-2-hydroxyacetate |
| Exact Mass | 486.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 486.6 |
| 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/C27H34O8/c1-25(2)20(19(29)24(32)33-5)27(4)16-6-8-26(3)17(14(16)10-15(21(25)30)22(27)31)11-18(28)35-23(26)13-7-9-34-12-13/h7,9,12,15-16,19-21,23,29-30H,6,8,10-11H2,1-5H3/t15-,16-,19+,20-,21+,23-,26+,27+/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3C(=C1CC(=O)O[C@H]2C4=COC=C4)C[C@H]5[C@H](C([C@@H]([C@@]3(C5=O)C)[C@H](C(=O)OC)O)(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Swietenia Macrophylla (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Reference:ISBN:9788185042145