[(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 (Z)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID: 101938001
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| Topological Polar Surface Area | 185.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 863.0 |
| 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 (Z)-3-(4-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C25H31ClO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCOKYHKVZAHTJQ-STXKCDATSA-N |
| Fcsp3 | 0.56 |
| Logs | -2.994 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.753 |
| 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 (Z)-3-(4-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.15 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.15 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 559.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6331189052631596 |
| Inchi | InChI=1S/C25H31ClO12/c1-34-13-5-2-12(3-6-13)4-7-16(28)36-11-25(33)17-14(18(29)22(25)26)8-9-35-23(17)38-24-21(32)20(31)19(30)15(10-27)37-24/h2-9,14-15,17-24,27,29-33H,10-11H2,1H3/b7-4-/t14-,15-,17-,18+,19-,20+,21-,22-,23+,24+,25-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)/C=C\C(=O)OC[C@]2([C@@H]3[C@@H](C=CO[C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@@H]([C@H]2Cl)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Source_db:cmaup_ingredients