1-[2,4-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methylbutan-1-one
PubChem CID: 102033038
Connections displayed (default: 10).
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| Topological Polar Surface Area | 247.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 1-[2,4-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methylbutan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C23H34O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GADZSCBSWAWYOJ-AYFBIXLLSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -1.505 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.35 |
| Compound Name | 1-[2,4-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methylbutan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.195 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 534.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5426682000000012 |
| Inchi | InChI=1S/C23H34O14/c1-7(2)3-8(26)13-10(36-23-21(34)19(32)16(29)12(6-25)37-23)4-9(27)14(17(13)30)22-20(33)18(31)15(28)11(5-24)35-22/h4,7,11-12,15-16,18-25,27-34H,3,5-6H2,1-2H3/t11-,12-,15-,16-,18+,19+,20-,21-,22+,23-/m1/s1 |
| Smiles | CC(C)CC(=O)C1=C(C=C(C(=C1O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients