[(1R,2R,4R,5R,6S,7R,9R,10R,11S,13R,15S)-2,4,5,7,11-pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-9-(2-methylpropoxy)-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-10-yl] acetate
PubChem CID: 163078627
Connections displayed (default: 10).
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| Topological Polar Surface Area | 214.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,4R,5R,6S,7R,9R,10R,11S,13R,15S)-2,4,5,7,11-pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-9-(2-methylpropoxy)-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-10-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C36H52O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PJISAOQILGBVIQ-QWDMZGRPSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.138 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.114 |
| Compound Name | [(1R,2R,4R,5R,6S,7R,9R,10R,11S,13R,15S)-2,4,5,7,11-pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-9-(2-methylpropoxy)-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-10-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 740.326 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.326 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 740.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.627335200000001 |
| Inchi | InChI=1S/C36H52O16/c1-16(2)14-45-28-17(3)27(46-19(5)37)25-30(48-21(7)39)34(13,50-23(9)41)15-35(25,51-24(10)42)36(44)18(4)26(43)31(52-36)33(11,12)32(49-22(8)40)29(28)47-20(6)38/h16,18,25,27-32,44H,3,14-15H2,1-2,4-13H3/t18-,25-,27-,28+,29+,30+,31-,32+,34+,35+,36+/m0/s1 |
| Smiles | C[C@H]1C(=O)[C@H]2C([C@@H]([C@@H]([C@@H](C(=C)[C@@H]([C@H]3[C@H]([C@](C[C@@]3([C@@]1(O2)O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OCC(C)C)OC(=O)C)OC(=O)C)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients