6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-3,7-dimethoxyxanthen-9-one
PubChem CID: 162904859
Connections displayed (default: 10).
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| Topological Polar Surface Area | 223.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 924.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-3,7-dimethoxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C27H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCUUDEGZJCYIRC-SFBCYXRMSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -3.621 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.192 |
| Compound Name | 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-3,7-dimethoxyxanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 596.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.56890226666667 |
| Inchi | InChI=1S/C27H32O15/c1-9-19(30)22(33)24(35)26(38-9)42-25-23(34)21(32)17(8-28)41-27(25)40-15-7-13-11(6-14(15)37-3)20(31)18-12(29)4-10(36-2)5-16(18)39-13/h4-7,9,17,19,21-30,32-35H,8H2,1-3H3/t9-,17-,19+,21-,22-,23+,24-,25-,26+,27-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C=C4C(=C3)OC5=CC(=CC(=C5C4=O)O)OC)OC)CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients