[(1S,2R,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-5-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
PubChem CID: 145955476
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| Compound Synonyms | CHEMBL4167703 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-5-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Is Pains | False |
| Molecular Formula | C36H41NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCYFFNPLRZUBBL-JENNFBKLSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 14.0 |
| Compound Name | [(1S,2R,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-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 Swissadme | 0.0 |
| Exact Mass | 663.268 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 663.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 663.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.843164000000002 |
| Inchi | InChI=1S/C36H41NO11/c1-21-14-16-27(46-28(41)17-15-25-11-8-7-9-12-25)35(20-43-22(2)38)32(47-33(42)26-13-10-18-37-19-26)30(44-23(3)39)29-31(45-24(4)40)36(21,35)48-34(29,5)6/h7-13,15,17-19,21,27,29-32H,14,16,20H2,1-6H3/b17-15-/t21-,27+,29-,30-,31-,32-,35+,36-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C4=CN=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)COC(=O)C)OC(=O)/C=C\C5=CC=CC=C5 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients