[(1S,2R,5S,6S,8R,10R,11S,12R,14R,15S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate
PubChem CID: 101665324
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 171.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(C3CCCC3)CC3CC32C2CCC3C4CCCC3(CCC4)C12 |
| Np Classifier Class | Limonoids |
| Deep Smiles | CCCC=O)OCOC[C@@][C@H][C@@]6C)[C@H]OC=O)C)))[C@@H][C@@H]6O))OC=O)C))))))C[C@H][C@@][C@@H]6C=O)C[C@@][C@@]6O[C@@H]3C[C@H]6cccoc5))))))))))C)))))C))O))))))))))C |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(C3CCOC3)CC3OC32C2CCC3C4CCCC3(COC4)C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,5S,6S,8R,10R,11S,12R,14R,15S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H46O12 |
| Scaffold Graph Node Bond Level | O=C1CC2C(c3ccoc3)CC3OC32C2CCC3C4CCCC3(COC4)C12 |
| Inchi Key | PRAMYZIXNOZDQY-XNYYRFQMSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | trichilin d, trichilins d |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CO, COC(C)OC(C)=O, C[C@H]1O[C@@]1(C)C, coc |
| Compound Name | [(1S,2R,5S,6S,8R,10R,11S,12R,14R,15S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate |
| Exact Mass | 658.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 658.299 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 658.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H46O12/c1-8-16(2)29(41)46-30-32(6)22-12-23(39)33(7)26(34(22,15-43-30)27(40)25(44-17(3)36)28(32)45-18(4)37)21(38)13-31(5)20(19-9-10-42-14-19)11-24-35(31,33)47-24/h9-10,14,16,20,22-28,30,39-40H,8,11-13,15H2,1-7H3/t16?,20-,22-,23+,24+,25+,26-,27-,28+,30?,31-,32-,33+,34-,35+/m0/s1 |
| Smiles | CCC(C)C(=O)OC1[C@]2([C@@H]3C[C@H]([C@@]4([C@@H]([C@@]3(CO1)[C@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)O)C(=O)C[C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)C)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 Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042145