[(1S,2R,6R,7R,10R,11S,12S,14S,15S,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] 2-methylpropanoate
PubChem CID: 20056402
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC2)C2CCC3C4CCCC5CC3(CC54)C2C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)C[C@H]CC)C)[C@H]OC=O)CC)C))))[C@]C[C@]6C)[C@H]CC[C@@][C@H][C@@]6O9)[C@@H]%10OC=O)CC)C))))))CC=O)O[C@H]6cccoc5))))))))))C))))))O))O |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(CCC3C4CCCC5CC23OC54)C(C2CCOC2)O1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2R,6R,7R,10R,11S,12S,14S,15S,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] 2-methylpropanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H48O12 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CCC3C4CCCC5CC23OC54)C(c2ccoc2)O1 |
| Inchi Key | CLLFPOXCTCCLKF-KEOFTHQPSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | xyloccensin f |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CO, COC(C)(C)O, COC(C)=O, coc |
| Compound Name | [(1S,2R,6R,7R,10R,11S,12S,14S,15S,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] 2-methylpropanoate |
| Exact Mass | 660.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 660.315 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 660.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H48O12/c1-17(2)26(38)45-28-30(5,6)21(14-23(36)42-9)32(8)20-10-12-31(7)22(15-24(37)44-25(31)19-11-13-43-16-19)33(20)29(46-27(39)18(3)4)34(28,40)35(32,41)47-33/h11,13,16-18,20-22,25,28-29,40-41H,10,12,14-15H2,1-9H3/t20-,21+,22-,25+,28+,29+,31-,32-,33-,34+,35?/m1/s1 |
| Smiles | CC(C)C(=O)O[C@H]1[C@@]23[C@H](CC[C@@]4([C@H]2CC(=O)O[C@H]4C5=COC=C5)C)[C@@]6([C@H](C([C@@H]([C@]1(C6(O3)O)O)OC(=O)C(C)C)(C)C)CC(=O)OC)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 Xylocarpus Granatum (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Xylocarpus Moluccensis (Plant) Rel Props:Reference:ISBN:9788185042084