1-Methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione
PubChem CID: 434304
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| Compound Synonyms | 73465-88-0, AC1L8X7E, DTXSID70331010, G.A.B.-32, NSC347781, NSC-347781, LS-14779, (1S,2S,4S,5S,7S,9S,11S,13S)-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4.0^{2,9.0^{5,7.0^{9,11.0^{14,18]icos-14(18)-ene-8,17-dione |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 81.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | SWOVVKGLGOOUKI-UHFFFAOYSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Compound Name | 1-Methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 860.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.411818000000001 |
| Inchi | InChI=1S/C20H22O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14H,4-7H2,1-3H3 |
| Smiles | CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2=O)O7)COC6=O)C |
| Xlogp | 0.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H22O6 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients