[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate
PubChem CID: 163029481
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| Topological Polar Surface Area | 231.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C29H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WXBYVUCALCQKLS-WTQFHVBFSA-N |
| Fcsp3 | 0.4482758620689655 |
| Logs | -4.436 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.158 |
| Compound Name | [(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 620.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7985629090909105 |
| Inchi | InChI=1S/C29H32O15/c1-11-22(34)27(41-12(2)30)26(38)28(40-11)39-10-20-23(35)24(36)25(37)29(44-20)42-15-7-16(32)21-17(33)9-18(43-19(21)8-15)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3/t11-,20-,22-,23+,24-,25-,26+,27-,28+,29+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)OC(=O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scoparia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients