[(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] butanoate
PubChem CID: 122187702
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| Compound Synonyms | CHEMBL3609587 |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| 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] butanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C32H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WEXWAUBBQRDLFS-SURVQNKLSA-N |
| Fcsp3 | 0.625 |
| Logs | -5.064 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.643 |
| 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] butanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 570.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.65880248292683 |
| Inchi | InChI=1S/C32H42O9/c1-7-11-27(35)39-25-16-20(2)32-18-24(30(5,6)41-32)17-26(40-28(36)15-14-23-12-9-8-10-13-23)31(32,19-37-21(3)33)29(25)38-22(4)34/h8-10,12-15,20,24-26,29H,7,11,16-19H2,1-6H3/b15-14+/t20-,24-,25+,26+,29-,31-,32+/m1/s1 |
| Smiles | CCCC(=O)O[C@H]1C[C@H]([C@@]23C[C@@H](C[C@@H]([C@@]2([C@@H]1OC(=O)C)COC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C(O3)(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Flagellaris (Plant) Rel Props:Source_db:cmaup_ingredients