[(1R,2R,4S,5R,9R,10R,13R,14S,15S,17R)-9-(furan-3-yl)-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] (E)-2-methylbut-2-enoate
PubChem CID: 21636354
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 142.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC2)C2CCC3C4CCCC(C4C)C4CC34C2C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)[C@@H][C@H]CC)C)[C@H]OC=O)/C=C/C))/C))))[C@H]C=O)[C@]6C)[C@H]CC[C@@][C@H][C@@]6[C@@H]%10O3)))CC=O)O[C@H]6cccoc5))))))))))C)))))))))))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(CCC3C4CCCC(C4O)C4OC324)C(C2CCOC2)O1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,4S,5R,9R,10R,13R,14S,15S,17R)-9-(furan-3-yl)-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H40O10 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CCC3C4CCCC(C4=O)C4OC324)C(c2ccoc2)O1 |
| Inchi Key | ZLLFWDPLUDQDKS-IYMMPXKDSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | swietemahonin e |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC(=O)OC, CC(C)=O, CO, COC(C)=O, C[C@H]1O[C@]1(C)C, coc |
| Compound Name | [(1R,2R,4S,5R,9R,10R,13R,14S,15S,17R)-9-(furan-3-yl)-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] (E)-2-methylbut-2-enoate |
| Exact Mass | 584.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 584.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C32H40O10/c1-8-15(2)27(36)41-25-20-23(35)31(6,22(29(25,3)4)21(34)28(37)38-7)17-9-11-30(5)18(32(17)26(20)42-32)13-19(33)40-24(30)16-10-12-39-14-16/h8,10,12,14,17-18,20-22,24-26,34H,9,11,13H2,1-7H3/b15-8+/t17-,18-,20-,21-,22+,24+,25-,26-,30-,31-,32-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@@H]2[C@@H]3[C@@]4(O3)[C@H](CC[C@@]5([C@H]4CC(=O)O[C@H]5C6=COC=C6)C)[C@@](C2=O)([C@H](C1(C)C)[C@H](C(=O)OC)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Reference:ISBN:9788185042138; ISBN:9788185042145