(2S,3R,4S,5S,6R)-2-[[(1R,2S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4-methyl-3,7,8-trioxabicyclo[4.2.0]octan-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 11968844
Connections displayed (default: 10).
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| Topological Polar Surface Area | 234.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(1R,2S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4-methyl-3,7,8-trioxabicyclo[4.2.0]octan-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C45H72O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YXLATKQWNNEACT-BCLFTQBOSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.106 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.394 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[(1R,2S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4-methyl-3,7,8-trioxabicyclo[4.2.0]octan-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 884.477 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 884.477 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 885.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.846834800000003 |
| Inchi | InChI=1S/C45H72O17/c1-19-8-13-45(53-18-19)20(2)30-27(60-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)55-41-37(34(51)32(49)29(17-47)57-41)59-42-39-38(61-62-39)36(21(3)54-42)58-40-35(52)33(50)31(48)28(16-46)56-40/h19-42,46-52H,6-18H2,1-5H3/t19?,20?,21-,22?,23?,24?,25?,26?,27?,28+,29+,30?,31+,32+,33-,34-,35+,36-,37+,38+,39+,40-,41+,42-,43?,44?,45?/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@@H]2[C@H]([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4CCC5(C(C4)CCC6C5CCC7(C6CC8C7C(C9(O8)CCC(CO9)C)C)C)C)CO)O)O)OO2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients