3-[(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-1,6-dihydroxy-2,7-dimethoxyxanthen-9-one
PubChem CID: 162921536
Connections displayed (default: 10).
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| Topological Polar Surface Area | 244.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 956.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[(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-1,6-dihydroxy-2,7-dimethoxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C27H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WVNVRFMKKCNPKO-XVSXSOGKSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -2.955 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.086 |
| Compound Name | 3-[(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-1,6-dihydroxy-2,7-dimethoxyxanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 612.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4418596325581436 |
| Inchi | InChI=1S/C27H32O16/c1-8-17(30)21(34)23(36)26(39-8)43-25-22(35)19(32)15(7-28)42-27(25)41-14-6-13-16(20(33)24(14)38-3)18(31)9-4-12(37-2)10(29)5-11(9)40-13/h4-6,8,15,17,19,21-23,25-30,32-36H,7H2,1-3H3/t8-,15-,17+,19-,21-,22+,23-,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(=C(C=C5C4=O)OC)O)O)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