[(2S,4S,7R,9R,13S,14R,15S,17S)-4-acetyloxy-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: 132472136
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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)C3C4C(C)CCCC4CC(C1)C23 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | CO[C@H][C@H]C)[C@@H]CC=O)O[C@H][C@@]6CC%10OC=O)cccccc6)OCO5)))))))))))[C@]C)[C@@H]C6)CC[C@@H]C6=O))OC=O)C)))))))))C |
| Heavy Atom Count | 40.0 |
| 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 | 1070.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2S,4S,7R,9R,13S,14R,15S,17S)-4-acetyloxy-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 | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H36O10 |
| Scaffold Graph Node Bond Level | O=C1CC2CCC(OC(=O)c3ccc4c(c3)OCO4)C3C4C(=O)CCCC4CC(O1)C23 |
| Inchi Key | YCZNVLDLPPSWPK-OCAQMLFFSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | javanicin n |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, COC, c1cOCO1, cC(=O)OC |
| Compound Name | [(2S,4S,7R,9R,13S,14R,15S,17S)-4-acetyloxy-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 | 556.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 556.6 |
| Gi Absorption | True |
| 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/C30H36O10/c1-14-18-12-23(32)39-22-11-17-7-9-20(38-15(2)31)27(33)29(17,3)26(30(18,22)4)25(24(14)35-5)40-28(34)16-6-8-19-21(10-16)37-13-36-19/h6,8,10,14,17-18,20,22,24-26H,7,9,11-13H2,1-5H3/t14-,17-,18+,20+,22-,24+,25?,26?,29+,30-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]2(C(C([C@H]1OC)OC(=O)C4=CC5=C(C=C4)OCO5)[C@@]6([C@@H](C3)CC[C@@H](C6=O)OC(=O)C)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