[(1S,2S,4S,7R,9R,13S,14R,16S,17S)-4-benzoyloxy-15-methoxy-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: 101046541
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC(CC(C)C3CCC4CCCC4C3)C3C2C(C1)CC1CCC(CC(C)C2CCCCC2)C(C)C13 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | COC[C@H]C)[C@@H]CC=O)O[C@H][C@@]6[C@H][C@@H]%10OC=O)cccccc6)OCO5)))))))))))[C@]C)[C@@H]C6)CC[C@@H]C6=O))OC=O)cccccc6))))))))))))))C |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCC(OC(O)C3CCC4OCOC4C3)C3C2C(CC2CCC(OC(O)C4CCCCC4)C(O)C23)O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,4S,7R,9R,13S,14R,16S,17S)-4-benzoyloxy-15-methoxy-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 | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H38O10 |
| Scaffold Graph Node Bond Level | O=C1CC2CCC(OC(=O)c3ccc4c(c3)OCO4)C3C4C(=O)C(OC(=O)c5ccccc5)CCC4CC(O1)C23 |
| Inchi Key | UHCBSYPZCNOULX-GBPNZQBXSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | javanicin k |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, COC, c1cOCO1, cC(=O)OC |
| Compound Name | [(1S,2S,4S,7R,9R,13S,14R,16S,17S)-4-benzoyloxy-15-methoxy-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 | 618.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 618.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C35H38O10/c1-18-22-16-27(36)44-26-15-21-11-13-24(43-32(38)19-8-6-5-7-9-19)31(37)34(21,2)30(35(22,26)3)29(28(18)40-4)45-33(39)20-10-12-23-25(14-20)42-17-41-23/h5-10,12,14,18,21-22,24,26,28-30H,11,13,15-17H2,1-4H3/t18-,21-,22+,24+,26-,28?,29-,30-,34+,35-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H]([C@@H](C1OC)OC(=O)C4=CC5=C(C=C4)OCO5)[C@@]6([C@@H](C3)CC[C@@H](C6=O)OC(=O)C7=CC=CC=C7)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Javanica (Plant) Rel Props:Reference:ISBN:9788172362461