[(1S,4aR,5S,6R,7S,7aS)-5,6,7-trihydroxy-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: 100913916
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| Topological Polar Surface Area | 205.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 858.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,4aR,5S,6R,7S,7aS)-5,6,7-trihydroxy-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 | -1.6 |
| Molecular Formula | C25H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UHDGRSJULUZYEF-STXKCDATSA-N |
| Fcsp3 | 0.56 |
| Logs | -2.532 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.098 |
| Compound Name | [(1S,4aR,5S,6R,7S,7aS)-5,6,7-trihydroxy-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 | 540.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 540.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.7186537052631594 |
| Inchi | InChI=1S/C25H32O13/c1-34-13-5-2-12(3-6-13)4-7-16(27)36-11-25(33)17-14(18(28)22(25)32)8-9-35-23(17)38-24-21(31)20(30)19(29)15(10-26)37-24/h2-9,14-15,17-24,26,28-33H,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]2O)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 - 2. Outgoing r'ship
FOUND_INto/from Peumus Boldus (Plant) Rel Props:Source_db:cmaup_ingredients