[(1S,3R,5R,6R,8R,10R,11R,12S,13S,14S,19R,20S)-8,10,11,19-tetraacetyloxy-2,2,6,10-tetramethyl-20-(2-methylpropoxy)-7,17-dioxo-4,18-dioxatetracyclo[12.4.2.03,5.08,12]icosan-13-yl] acetate
PubChem CID: 162818121
Connections displayed (default: 10).
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| Topological Polar Surface Area | 197.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,3R,5R,6R,8R,10R,11R,12S,13S,14S,19R,20S)-8,10,11,19-tetraacetyloxy-2,2,6,10-tetramethyl-20-(2-methylpropoxy)-7,17-dioxo-4,18-dioxatetracyclo[12.4.2.03,5.08,12]icosan-13-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C36H52O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BTBFNOOJDYJLQM-YMMIBXLVSA-N |
| Fcsp3 | 0.8055555555555556 |
| Logs | -4.258 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.288 |
| Compound Name | [(1S,3R,5R,6R,8R,10R,11R,12S,13S,14S,19R,20S)-8,10,11,19-tetraacetyloxy-2,2,6,10-tetramethyl-20-(2-methylpropoxy)-7,17-dioxo-4,18-dioxatetracyclo[12.4.2.03,5.08,12]icosan-13-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 724.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 724.331 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 724.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.346841400000001 |
| Inchi | InChI=1S/C36H52O15/c1-16(2)14-44-28-23-12-13-24(42)48-33(29(28)46-19(5)38)34(9,10)32-26(49-32)17(3)30(43)36(51-22(8)41)15-35(11,50-21(7)40)31(47-20(6)39)25(36)27(23)45-18(4)37/h16-17,23,25-29,31-33H,12-15H2,1-11H3/t17-,23+,25+,26-,27+,28+,29-,31-,32+,33-,35-,36-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@H](O2)C([C@H]3[C@@H]([C@H]([C@@H](CCC(=O)O3)[C@@H]([C@H]4[C@H]([C@](C[C@@]4(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OCC(C)C)OC(=O)C)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients