Triptersinin B
PubChem CID: 71524355
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| Compound Synonyms | Triptersinin B, ((1S,2S,5S,6S,7S,9R,12R)-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-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,9R,12R)-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate, CHEMBL2335691 |
|---|---|
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2S,5S,6S,7S,9R,12R)-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-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 | 1.9 |
| Molecular Formula | C32H35NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBRQXPPJMGLPCU-CTDAYVEMSA-N |
| Fcsp3 | 0.46875 |
| Logs | -3.816 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.319 |
| Compound Name | Triptersinin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 593.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 593.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 593.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.289211427906978 |
| Inchi | InChI=1S/C32H35NO10/c1-19(34)40-18-31-22(41-23(35)13-12-20-9-6-5-7-10-20)14-15-30(4,39)32(31)26(37)24(29(2,3)43-32)25(36)27(31)42-28(38)21-11-8-16-33-17-21/h5-13,16-17,22,24,26-27,37,39H,14-15,18H2,1-4H3/b13-12-/t22-,24+,26+,27+,30-,31-,32-/m0/s1 |
| Smiles | CC(=O)OC[C@@]12[C@H](CC[C@]([C@@]13[C@@H]([C@@H](C(=O)[C@H]2OC(=O)C4=CN=CC=C4)C(O3)(C)C)O)(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