[(1S,2R,5S,6S,7S,8R,9R,12R)-8-acetyloxy-6-(acetyloxymethyl)-5,12-bis(furan-3-carbonyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
PubChem CID: 145957864
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| Compound Synonyms | CHEMBL4159791 |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,8R,9R,12R)-8-acetyloxy-6-(acetyloxymethyl)-5,12-bis(furan-3-carbonyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C35H37NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ROTFHPROMLAFPQ-QHNORZPUSA-N |
| Fcsp3 | 0.4857142857142857 |
| Logs | -3.05 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.212 |
| Compound Name | [(1S,2R,5S,6S,7S,8R,9R,12R)-8-acetyloxy-6-(acetyloxymethyl)-5,12-bis(furan-3-carbonyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 679.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 679.226 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 679.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.595517653061227 |
| Inchi | InChI=1S/C35H37NO13/c1-19-8-9-25(46-31(40)23-10-13-42-16-23)34(18-44-20(2)37)29(48-30(39)22-7-6-12-36-15-22)27(45-21(3)38)26-28(35(19,34)49-33(26,4)5)47-32(41)24-11-14-43-17-24/h6-7,10-17,19,25-29H,8-9,18H2,1-5H3/t19-,25+,26-,27-,28-,29-,34+,35-/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)C5=COC=C5)COC(=O)C)OC(=O)C6=COC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients