[(2S,3S,4S,5R,6S)-4-[(2R,3R,4R,5R,6R)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
PubChem CID: 11972392
Connections displayed (default: 10).
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| Topological Polar Surface Area | 246.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3S,4S,5R,6S)-4-[(2R,3R,4R,5R,6R)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C36H42O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IVDTUSLSTRRTLC-XVCCINHMSA-N |
| Fcsp3 | 0.4722222222222222 |
| Logs | -4.079 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.627 |
| Compound Name | [(2S,3S,4S,5R,6S)-4-[(2R,3R,4R,5R,6R)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 746.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 746.242 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 746.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.154729226415099 |
| Inchi | InChI=1S/C36H42O17/c1-14(2)7-12-20-21(39)13-22(40)23-24(41)32(30(50-31(20)23)18-8-10-19(46-6)11-9-18)51-36-28(45)33(29(15(3)47-36)48-16(4)37)52-35-27(44)25(42)26(43)34(53-35)49-17(5)38/h7-11,13,15,25-29,33-36,39-40,42-45H,12H2,1-6H3/t15-,25-,26+,27+,28+,29-,33-,34-,35+,36-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)OC(=O)C)O)O)O)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Koreanum (Plant) Rel Props:Source_db:cmaup_ingredients