[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 2-methylbutanoate
PubChem CID: 101385801
Connections displayed (default: 10).
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| Topological Polar Surface Area | 185.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C24H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KIGAVGWAFUGRJT-OFQQMQLXSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -2.789 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.348 |
| Compound Name | [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 516.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0840813333333355 |
| Inchi | InChI=1S/C24H36O12/c1-3-13(2)21(30)32-11-24(31)12-33-23(20(24)29)36-19-18(28)17(27)16(10-26)35-22(19)34-15-6-4-14(5-7-15)8-9-25/h4-7,13,16-20,22-23,25-29,31H,3,8-12H2,1-2H3/t13?,16-,17-,18+,19-,20+,22-,23+,24-/m1/s1 |
| Smiles | CCC(C)C(=O)OC[C@]1(CO[C@H]([C@@H]1O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)CCO)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cucurbita Moschata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all