(E,3R,6R)-6-[(1S,4R,5R,7R,8R,9R,10Z,12Z,14S,15R,17S)-13-chloro-8,9,14-trihydroxy-5-methyl-3-oxo-2,16,19-trioxatricyclo[13.2.1.14,7]nonadeca-10,12-dien-17-yl]-6-hydroxy-3-methylhex-4-enoic acid
PubChem CID: 11214496
Connections displayed (default: 10).
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| Topological Polar Surface Area | 163.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 857.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (E,3R,6R)-6-[(1S,4R,5R,7R,8R,9R,10Z,12Z,14S,15R,17S)-13-chloro-8,9,14-trihydroxy-5-methyl-3-oxo-2,16,19-trioxatricyclo[13.2.1.14,7]nonadeca-10,12-dien-17-yl]-6-hydroxy-3-methylhex-4-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C24H33ClO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UEGGEWJANAUGIB-WHLQWQNDSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.134 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.101 |
| Compound Name | (E,3R,6R)-6-[(1S,4R,5R,7R,8R,9R,10Z,12Z,14S,15R,17S)-13-chloro-8,9,14-trihydroxy-5-methyl-3-oxo-2,16,19-trioxatricyclo[13.2.1.14,7]nonadeca-10,12-dien-17-yl]-6-hydroxy-3-methylhex-4-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.176 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.176 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 517.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.093220200000001 |
| Inchi | InChI=1S/C24H33ClO10/c1-11(8-19(28)29)6-7-15(27)23-18-10-17(34-23)20(30)13(25)4-3-5-14(26)21(31)16-9-12(2)22(33-16)24(32)35-18/h3-7,11-12,14-18,20-23,26-27,30-31H,8-10H2,1-2H3,(H,28,29)/b5-3-,7-6+,13-4-/t11-,12+,14+,15+,16+,17+,18-,20+,21+,22+,23-/m0/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@H]([C@@H](/C=C\C=C(\[C@H]([C@H]3C[C@@H]([C@@H](O3)[C@@H](/C=C/[C@H](C)CC(=O)O)O)OC(=O)[C@@H]1O2)O)/Cl)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Source_db:cmaup_ingredients