[(1S,4aR,5S,6R,7S,7aS)-6-chloro-5,7-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 101938002
Connections displayed (default: 10).
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| Topological Polar Surface Area | 196.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,4aR,5S,6R,7S,7aS)-6-chloro-5,7-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C24H29ClO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UNCYGAPGGIHSCE-WLBQHSACSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -4.825 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.743 |
| Compound Name | [(1S,4aR,5S,6R,7S,7aS)-6-chloro-5,7-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.135 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.135 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 544.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4137094000000006 |
| Inchi | InChI=1S/C24H29ClO12/c25-21-17(29)13-7-8-34-22(37-23-20(32)19(31)18(30)14(9-26)36-23)16(13)24(21,33)10-35-15(28)6-3-11-1-4-12(27)5-2-11/h1-8,13-14,16-23,26-27,29-33H,9-10H2/b6-3+/t13-,14-,16-,17+,18-,19+,20-,21-,22+,23+,24-/m1/s1 |
| Smiles | C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]([C@]2(COC(=O)/C=C/C3=CC=C(C=C3)O)O)Cl)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Peumus Boldus (Plant) Rel Props:Source_db:cmaup_ingredients