[(1S,2S,5S,6S,7R,9R,12R)-5-benzoyloxy-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-7-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate
PubChem CID: 118707716
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| Compound Synonyms | CHEMBL3314704 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2S,5S,6S,7R,9R,12R)-5-benzoyloxy-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-7-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C37H39NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DHSWGWBPMGBLTM-QHLYSJRZSA-N |
| Fcsp3 | 0.4054054054054054 |
| Logs | -4.085 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.035 |
| Compound Name | [(1S,2S,5S,6S,7R,9R,12R)-5-benzoyloxy-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-7-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 641.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 641.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 641.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.16694965531915 |
| Inchi | InChI=1S/C37H39NO9/c1-34(2)27-21-29(44-30(40)17-16-24-11-6-4-7-12-24)36(23-39)28(45-32(41)25-13-8-5-9-14-25)18-19-35(3,43)37(36,47-34)31(27)46-33(42)26-15-10-20-38-22-26/h4-17,20,22,27-29,31,39,43H,18-19,21,23H2,1-3H3/b17-16-/t27-,28+,29-,31-,35+,36+,37+/m1/s1 |
| Smiles | C[C@@]1(CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@H]2OC(=O)/C=C\C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CN=CC=C5)CO)OC(=O)C6=CC=CC=C6)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients