Triptersinin L
PubChem CID: 71716430
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| Compound Synonyms | Triptersinin L, ((1S,2S,5S,6S,7R,8R,9R,12R)-8-acetyloxy-6-(acetyloxymethyl)-5-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-7-((E)-2-methylbut-2-enoyl)oxy-11-oxatricyclo(7.2.1.01,6)dodecan-12-yl) pyridine-3-carboxylate, [(1S,2S,5S,6S,7R,8R,9R,12R)-8-acetyloxy-6-(acetyloxymethyl)-5-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-7-[(E)-2-methylbut-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate, CHEMBL2335701 |
|---|---|
| Topological Polar Surface Area | 187.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,5S,6S,7R,8R,9R,12R)-8-acetyloxy-6-(acetyloxymethyl)-5-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-7-[(E)-2-methylbut-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C35H41NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LFXDNVNKLUPWOC-BRZNNSIUSA-N |
| Fcsp3 | 0.5428571428571428 |
| Logs | -3.729 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.712 |
| Compound Name | Triptersinin L |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 683.258 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 683.258 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 683.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.072505848979592 |
| Inchi | InChI=1S/C35H41NO13/c1-8-19(2)29(39)48-28-26(45-21(4)38)25-27(47-30(40)22-10-9-14-36-16-22)35(49-32(25,5)6)33(7,42)13-11-24(34(28,35)18-44-20(3)37)46-31(41)23-12-15-43-17-23/h8-10,12,14-17,24-28,42H,11,13,18H2,1-7H3/b19-8+/t24-,25+,26+,27+,28-,33-,34-,35-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@H]2[C@H]([C@]3([C@]1([C@H](CC[C@]3(C)O)OC(=O)C4=COC=C4)COC(=O)C)OC2(C)C)OC(=O)C5=CN=CC=C5)OC(=O)C |
| 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