[(1R,2R,3R,4S,5S,7R,8R,9R,16R)-1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadec-10(14)-enyl] benzoate
PubChem CID: 11072574
Connections displayed (default: 10).
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| Topological Polar Surface Area | 195.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,8R,9R,16R)-1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadec-10(14)-enyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C37H44O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCIDDPJVGRDZIM-ZPVFSDAZSA-N |
| Fcsp3 | 0.5945945945945946 |
| Logs | -4.573 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.562 |
| Compound Name | [(1R,2R,3R,4S,5S,7R,8R,9R,16R)-1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadec-10(14)-enyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 712.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 712.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 712.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.312077823529414 |
| Inchi | InChI=1S/C37H44O14/c1-18-14-36(45)27(28(18)50-31(44)23-12-10-9-11-13-23)30(49-26(42)17-46-19(2)38)37(51-22(5)41)15-24-25(16-34(6,7)29(24)43)35(8,32(36)47-20(3)39)33(37)48-21(4)40/h9-13,18,27-28,30,32-33,45H,14-17H2,1-8H3/t18-,27+,28-,30+,32+,33+,35+,36+,37+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H]([C@@]4(CC5=C(CC(C5=O)(C)C)[C@]([C@H]2OC(=O)C)([C@H]4OC(=O)C)C)OC(=O)C)OC(=O)COC(=O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Paralias (Plant) Rel Props:Source_db:cmaup_ingredients