[(1S,2R,4S,5R,6R,8S,9S,12R)-12-acetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-5-hydroxy-2,10,10-trimethyl-7-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate
PubChem CID: 155515930
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| Compound Synonyms | CHEMBL4442469 |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4S,5R,6R,8S,9S,12R)-12-acetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-5-hydroxy-2,10,10-trimethyl-7-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C32H35NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJWICVPGFNAAKI-IRPUSLLFSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.908 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.706 |
| Compound Name | [(1S,2R,4S,5R,6R,8S,9S,12R)-12-acetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-5-hydroxy-2,10,10-trimethyl-7-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 609.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 609.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 609.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5445117818181835 |
| Inchi | InChI=1S/C32H35NO11/c1-17-14-22(42-29(39)21-12-9-13-33-15-21)25(36)31(16-40-18(2)34)26(37)24(43-28(38)20-10-7-6-8-11-20)23-27(41-19(3)35)32(17,31)44-30(23,4)5/h6-13,15,17,22-25,27,36H,14,16H2,1-5H3/t17-,22+,23-,24+,25+,27-,31+,32-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@@H](C2=O)OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)COC(=O)C)O)OC(=O)C5=CN=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Maackii (Plant) Rel Props:Source_db:cmaup_ingredients