Triptersinin K
PubChem CID: 71524364
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| Compound Synonyms | Triptersinin K, ((1S,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo(7.2.1.01,6)dodecan-5-yl) furan-3-carboxylate, [(1S,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate, CHEMBL2335700 |
|---|---|
| Topological Polar Surface Area | 187.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| 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)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C31H36O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KTFFOTYEMQOLKB-HQRXZHMLSA-N |
| Fcsp3 | 0.5806451612903226 |
| Logs | -3.52 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.884 |
| Compound Name | Triptersinin K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.211 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 632.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.152257444444447 |
| Inchi | InChI=1S/C31H36O14/c1-16(32)40-15-30-21(43-26(35)19-8-11-38-13-19)7-10-29(6,37)31(30)24(42-18(3)34)22(28(4,5)45-31)23(41-17(2)33)25(30)44-27(36)20-9-12-39-14-20/h8-9,11-14,21-25,37H,7,10,15H2,1-6H3/t21-,22+,23+,24+,25+,29-,30-,31-/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=COC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C5=COC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients