[(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-3,5,6,8,14,17-hexahydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (2E,4E)-5-phenylpenta-2,4-dienoate
PubChem CID: 132520077
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| Compound Synonyms | CHEMBL4514738 |
|---|---|
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-3,5,6,8,14,17-hexahydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (2E,4E)-5-phenylpenta-2,4-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C32H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUJOUFNNNDJPQE-ZBRXCXOYSA-N |
| Fcsp3 | 0.65625 |
| Logs | -3.523 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.073 |
| Compound Name | [(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-3,5,6,8,14,17-hexahydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (2E,4E)-5-phenylpenta-2,4-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 572.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.972401682926831 |
| Inchi | InChI=1S/C32H44O9/c1-20(33)29(37)15-16-32(40)28(29,3)25(41-26(36)12-8-7-11-21-9-5-4-6-10-21)17-23-27(2)14-13-22(34)18-31(27,39)24(35)19-30(23,32)38/h4-12,20,22-25,33-35,37-40H,13-19H2,1-3H3/b11-7+,12-8+/t20-,22-,23+,24+,25+,27+,28+,29+,30-,31-,32+/m0/s1 |
| Smiles | C[C@@H]([C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)OC(=O)/C=C/C=C/C5=CC=CC=C5)C)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients