methyl (2R)-2-[(1R,2R,4S,5R,9R,10R,13R,14S,15S,17R)-17-acetyloxy-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-15-yl]-2-hydroxyacetate
PubChem CID: 14587344
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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 | True |
| 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@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 | 39.0 |
| 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 | 1120.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (2R)-2-[(1R,2R,4S,5R,9R,10R,13R,14S,15S,17R)-17-acetyloxy-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-15-yl]-2-hydroxyacetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H36O10 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CCC3C4CCCC(C4=O)C4OC324)C(c2ccoc2)O1 |
| Inchi Key | QSLFTEVBVIERTR-SFJLAGAPSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | swietemahonin d |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CO, COC(C)=O, C[C@H]1O[C@]1(C)C, coc |
| Compound Name | methyl (2R)-2-[(1R,2R,4S,5R,9R,10R,13R,14S,15S,17R)-17-acetyloxy-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-15-yl]-2-hydroxyacetate |
| Exact Mass | 544.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 544.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H36O10/c1-13(30)37-23-18-21(33)28(5,20(26(23,2)3)19(32)25(34)35-6)15-7-9-27(4)16(29(15)24(18)39-29)11-17(31)38-22(27)14-8-10-36-12-14/h8,10,12,15-16,18-20,22-24,32H,7,9,11H2,1-6H3/t15-,16-,18-,19-,20+,22+,23-,24-,27-,28-,29-/m1/s1 |
| Smiles | CC(=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 | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145