[(1S,2S,4S,7R,9R,13R,14S,15R,16S,17R)-4,15-diacetyloxy-14-hydroxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate
PubChem CID: 101599481
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC(CC(C)C3CCC4CCCC4C3)C3C4C(C)CCCC4CC(C1)C23 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | CC=O)O[C@@H][C@@H]OC=O)cccccc6)OCO5))))))))))[C@H][C@@][C@H][C@]6C)O))CC=O)O[C@@H]6C[C@@H][C@]%10C)C=O)[C@H]CC6))OC=O)C)))))))))))))C |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCC(OC(O)C3CCC4OCOC4C3)C3C4C(O)CCCC4CC(O1)C23 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,4S,7R,9R,13R,14S,15R,16S,17R)-4,15-diacetyloxy-14-hydroxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H36O12 |
| Scaffold Graph Node Bond Level | O=C1CC2CCC(OC(=O)c3ccc4c(c3)OCO4)C3C4C(=O)CCCC4CC(O1)C23 |
| Inchi Key | BMFYVFXYNUQBFW-XLQFKORTSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | javanicin j |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CO, c1cOCO1, cC(=O)OC |
| Compound Name | [(1S,2S,4S,7R,9R,13R,14S,15R,16S,17R)-4,15-diacetyloxy-14-hydroxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate |
| Exact Mass | 600.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 600.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C31H36O12/c1-14(32)40-19-9-7-17-11-22-30(4)21(12-23(34)42-22)31(5,37)27(41-15(2)33)24(25(30)29(17,3)26(19)35)43-28(36)16-6-8-18-20(10-16)39-13-38-18/h6,8,10,17,19,21-22,24-25,27,37H,7,9,11-13H2,1-5H3/t17-,19+,21-,22-,24+,25-,27-,29+,30-,31+/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@H]2C[C@@H]3[C@]4([C@@H](CC(=O)O3)[C@]([C@@H]([C@H]([C@@H]4[C@]2(C1=O)C)OC(=O)C5=CC6=C(C=C5)OCO6)OC(=O)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 Picrasma Javanica (Plant) Rel Props:Reference:ISBN:9788172362461