[(3S,4R,5R)-5-[[(2R,3S,4S,5R,6R)-6-[(2S)-butan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 10885941
Connections displayed (default: 10).
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| Topological Polar Surface Area | 205.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,4R,5R)-5-[[(2R,3S,4S,5R,6R)-6-[(2S)-butan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C24H34O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UOIDSHLWVQPEPZ-WPTLJMNASA-N |
| Fcsp3 | 0.625 |
| Logs | -2.058 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.289 |
| Compound Name | [(3S,4R,5R)-5-[[(2R,3S,4S,5R,6R)-6-[(2S)-butan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 530.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8302426000000014 |
| Inchi | InChI=1S/C24H34O13/c1-3-12(2)36-22-20(30)19(29)18(28)16(37-22)9-33-23-21(31)24(32,11-35-23)10-34-17(27)7-5-13-4-6-14(25)15(26)8-13/h4-8,12,16,18-23,25-26,28-32H,3,9-11H2,1-2H3/b7-5+/t12-,16+,18+,19-,20+,21-,22+,23+,24+/m0/s1 |
| Smiles | CC[C@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@](CO2)(COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baccharis Dracunculifolia (Plant) Rel Props:Source_db:cmaup_ingredients