[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-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: 101665152
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| 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@H]O)[C@@][C@@]6O[C@@H]3C[C@H]6cccoc5))))))))))C)))))C))O))))))))))C |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(C3CCOC3)CC3OC32C2CCC3C4CCCC3(COC4)C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-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 | 1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H46O13 |
| Scaffold Graph Node Bond Level | O=C1CC2C(c3ccoc3)CC3OC32C2CCC3C4CCCC3(COC4)C12 |
| Inchi Key | AYBKFVIPPCLFDH-WCNFCXCJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | trichilin b |
| 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,4R,5R,6S,8R,10S,11S,12R,14R,15S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-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 | 674.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 674.294 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 674.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H46O13/c1-8-15(2)29(42)47-30-31(5)20-12-21(38)33(7)25(34(20,14-44-30)27(41)24(45-16(3)36)28(31)46-17(4)37)23(39)26(40)32(6)19(18-9-10-43-13-18)11-22-35(32,33)48-22/h9-10,13,15,19-22,24-28,30,38,40-41H,8,11-12,14H2,1-7H3/t15?,19-,20-,21+,22+,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@@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)O)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 Melia Azedarach (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Tephrosia Villosa (Plant) Rel Props:Reference:ISBN:9788185042145