Triptersinin D
PubChem CID: 71524357
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| Compound Synonyms | Triptersinin D, ((1S,2S,5S,6S,7S,8R,9S,12R)-8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-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,9S,12R)-8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate, CHEMBL2335693 |
|---|---|
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,5S,6S,7S,8R,9S,12R)-8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-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 | 2.4 |
| Molecular Formula | C34H39NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNKJYMDNJZVRFF-UDQGFCAVSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.993 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.967 |
| Compound Name | Triptersinin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 637.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 637.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 637.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.687771878260872 |
| Inchi | InChI=1S/C34H39NO11/c1-20(36)42-19-33-24(44-25(38)14-13-22-10-7-6-8-11-22)15-16-32(5,41)34(33)28(39)26(31(3,4)46-34)27(43-21(2)37)29(33)45-30(40)23-12-9-17-35-18-23/h6-14,17-18,24,26-29,39,41H,15-16,19H2,1-5H3/b14-13-/t24-,26+,27+,28+,29+,32-,33-,34-/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)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