Triptersinin F
PubChem CID: 71524359
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| Compound Synonyms | Triptersinin F, ((1S,2S,5S,6S,7S,8R,9R,12R)-5,8-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo(7.2.1.01,6)dodecan-12-yl) pyridine-3-carboxylate, [(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate, CHEMBL2335695 |
|---|---|
| Topological Polar Surface Area | 187.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C32H37NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VTQQVEFTDPJJAG-OWFKIMCMSA-N |
| Fcsp3 | 0.5625 |
| Logs | -3.642 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.578 |
| Compound Name | Triptersinin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 643.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 643.226 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 643.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1449369217391325 |
| Inchi | InChI=1S/C32H37NO13/c1-17(34)41-16-31-22(42-18(2)35)9-11-30(6,39)32(31)25(44-27(37)20-8-7-12-33-14-20)23(29(4,5)46-32)24(43-19(3)36)26(31)45-28(38)21-10-13-40-15-21/h7-8,10,12-15,22-26,39H,9,11,16H2,1-6H3/t22-,23+,24+,25+,26+,30-,31-,32-/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)C5=CN=CC=C5)(C)O)OC(=O)C |
| 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