[(1S,2S,5S,6S,7S,9R,12R)-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
PubChem CID: 145956146
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| Compound Synonyms | CHEMBL4166381 |
|---|---|
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2S,5S,6S,7S,9R,12R)-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C31H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NUEGUNFRDFUREE-RJADHPIPSA-N |
| Fcsp3 | 0.4838709677419355 |
| Logs | -3.694 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.468 |
| Compound Name | [(1S,2S,5S,6S,7S,9R,12R)-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 582.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.290041923809525 |
| Inchi | InChI=1S/C31H34O11/c1-18(32)39-17-30-21(40-22(33)11-10-19-8-6-5-7-9-19)12-14-29(4,37)31(30)25(35)23(28(2,3)42-31)24(34)26(30)41-27(36)20-13-15-38-16-20/h5-11,13,15-16,21,23,25-26,35,37H,12,14,17H2,1-4H3/b11-10-/t21-,23+,25+,26+,29-,30-,31-/m0/s1 |
| Smiles | CC(=O)OC[C@@]12[C@H](CC[C@]([C@@]13[C@@H]([C@@H](C(=O)[C@H]2OC(=O)C4=COC=C4)C(O3)(C)C)O)(C)O)OC(=O)/C=C\C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients