Triptersinin E
PubChem CID: 71524358
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| Compound Synonyms | Triptersinin E, ((1S,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-5-((Z)-3-phenylprop-2-enoyl)oxy-11-oxatricyclo(7.2.1.01,6)dodecan-7-yl) pyridine-3-carboxylate, [(1S,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-5-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate, CHEMBL2335694 |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-5-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C36H41NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HEBKEDIHKXTFHU-ZTCWJRADSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.984 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.042 |
| Compound Name | Triptersinin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 679.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 679.263 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 679.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.16368228979592 |
| Inchi | InChI=1S/C36H41NO12/c1-21(38)44-20-35-26(47-27(41)15-14-24-11-8-7-9-12-24)16-17-34(6,43)36(35)30(46-23(3)40)28(33(4,5)49-36)29(45-22(2)39)31(35)48-32(42)25-13-10-18-37-19-25/h7-15,18-19,26,28-31,43H,16-17,20H2,1-6H3/b15-14-/t26-,28+,29+,30+,31+,34-,35-,36-/m0/s1 |
| Smiles | CC(=O)OC[C@@]12[C@H](CC[C@]([C@@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C4=CN=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)/C=C\C5=CC=CC=C5 |
| 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