[(1S,2R,4S,5S,6R,7S,9R)-5-acetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 122187809
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3609767 |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,4S,5S,6R,7S,9R)-5-acetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C37H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWOSIVXDBYZGKP-GXGCFFQSSA-N |
| Fcsp3 | 0.4594594594594595 |
| Logs | -5.273 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.666 |
| Compound Name | [(1S,2R,4S,5S,6R,7S,9R)-5-acetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 630.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.909694278260871 |
| Inchi | InChI=1S/C37H42O9/c1-24-20-30(44-32(40)18-16-27-12-8-6-9-13-27)34(43-26(3)39)36(23-42-25(2)38)31(21-29-22-37(24,36)46-35(29,4)5)45-33(41)19-17-28-14-10-7-11-15-28/h6-19,24,29-31,34H,20-23H2,1-5H3/b18-16+,19-17+/t24-,29-,30+,31+,34-,36-,37+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@H]([C@@]2([C@]13C[C@@H](C[C@@H]2OC(=O)/C=C/C4=CC=CC=C4)C(O3)(C)C)COC(=O)C)OC(=O)C)OC(=O)/C=C/C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Flagellaris (Plant) Rel Props:Source_db:cmaup_ingredients