[(1S,2R,5S,6S,7S,8R,9R,12R)-5,8-diacetyloxy-6-(acetyloxymethyl)-12-(furan-3-carbonyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
PubChem CID: 145956893
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4159968 |
|---|---|
| Topological Polar Surface Area | 167.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,8R,9R,12R)-5,8-diacetyloxy-6-(acetyloxymethyl)-12-(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 | 2.8 |
| Molecular Formula | C32H37NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJUMRTWXCVSKFO-KJXAQABYSA-N |
| Fcsp3 | 0.5625 |
| Logs | -3.535 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.883 |
| Compound Name | [(1S,2R,5S,6S,7S,8R,9R,12R)-5,8-diacetyloxy-6-(acetyloxymethyl)-12-(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 | 627.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 627.232 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 627.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.824575488888891 |
| Inchi | InChI=1S/C32H37NO12/c1-17-9-10-23(41-19(3)35)31(16-40-18(2)34)27(44-28(37)21-8-7-12-33-14-21)25(42-20(4)36)24-26(32(17,31)45-30(24,5)6)43-29(38)22-11-13-39-15-22/h7-8,11-15,17,23-27H,9-10,16H2,1-6H3/t17-,23+,24-,25-,26-,27-,31+,32-/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)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients