1-[2-hydroxy-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methylbutan-1-one
PubChem CID: 162986811
Connections displayed (default: 10).
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| Topological Polar Surface Area | 236.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 1-[2-hydroxy-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methylbutan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C23H34O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNIBQPBGVBVVHI-YZZOGXPHSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -2.022 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.33 |
| Compound Name | 1-[2-hydroxy-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5R,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 | -1.8924682000000008 |
| Inchi | InChI=1S/C23H34O14/c1-8(2)3-10(26)15-11(27)4-9(34-22-20(32)18(30)16(28)13(6-24)36-22)5-12(15)35-23-21(33)19(31)17(29)14(7-25)37-23/h4-5,8,13-14,16-25,27-33H,3,6-7H2,1-2H3/t13-,14+,16+,17-,18-,19+,20-,21+,22+,23+/m0/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[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)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