[(1S,2S,5S,6S,7S,9R,12R)-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate
PubChem CID: 57333432
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| Compound Synonyms | CHEMBL1951084 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2S,5S,6S,7S,9R,12R)-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Is Pains | False |
| Molecular Formula | C37H39NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQWQXHJOHCKMLS-APSUIMNOSA-N |
| Fcsp3 | 0.4054054054054054 |
| Rotatable Bond Count | 10.0 |
| Compound Name | [(1S,2S,5S,6S,7S,9R,12R)-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-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 | 625.268 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 625.268 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 625.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.908516817391305 |
| Inchi | InChI=1S/C37H39NO8/c1-34(2)27-22-29(43-30(39)18-17-24-12-7-5-8-13-24)36(4)28(44-32(40)25-14-9-6-10-15-25)19-20-35(3,42)37(36,46-34)31(27)45-33(41)26-16-11-21-38-23-26/h5-18,21,23,27-29,31,42H,19-20,22H2,1-4H3/b18-17+/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)C)OC(=O)C6=CC=CC=C6)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients