[(1S,2S,5S,6S,7S,8R,9R,12R)-12-acetyloxy-2,8-dihydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
PubChem CID: 145955800
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| Compound Synonyms | CHEMBL4169803 |
|---|---|
| Topological Polar Surface Area | 162.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,5S,6S,7S,8R,9R,12R)-12-acetyloxy-2,8-dihydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C31H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KRWSNDGHSRLAJU-KIOJWDMISA-N |
| Fcsp3 | 0.5161290322580645 |
| Logs | -3.835 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.973 |
| Compound Name | [(1S,2S,5S,6S,7S,8R,9R,12R)-12-acetyloxy-2,8-dihydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 584.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.214341123809525 |
| Inchi | InChI=1S/C31H36O11/c1-18(33)39-25-23-24(35)26(41-27(36)20-13-15-38-16-20)30(17-32)21(40-22(34)11-10-19-8-6-5-7-9-19)12-14-29(4,37)31(25,30)42-28(23,2)3/h5-11,13,15-16,21,23-26,32,35,37H,12,14,17H2,1-4H3/b11-10+/t21-,23+,24+,25+,26+,29-,30-,31-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@]3([C@]1([C@@](CC[C@@H]3OC(=O)/C=C/C4=CC=CC=C4)(C)O)OC2(C)C)CO)OC(=O)C5=COC=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients