[(2S,3S,4S,6S)-6-[2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetate
PubChem CID: 5321056
Connections displayed (default: 10).
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| Topological Polar Surface Area | 250.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(2S,3S,4S,6S)-6-[2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C34H40O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVOMLSWGNXDPPH-QNTNBCNTSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -4.986 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.06 |
| Compound Name | [(2S,3S,4S,6S)-6-[2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 720.227 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.227 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 720.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4171542627451017 |
| Inchi | InChI=1S/C34H40O17/c1-13-24(38)27(41)29(43)34(46-13)48-18-8-9-19-21(10-18)49-31(16-4-6-17(36)7-5-16)32(25(19)39)51-23-11-22(30(14(2)45-23)47-15(3)35)50-33-28(42)26(40)20(37)12-44-33/h4-10,13-14,20,22-24,26-30,33-34,36-38,40-43H,11-12H2,1-3H3/t13-,14-,20+,22-,23-,24-,26-,27+,28+,29+,30-,33+,34-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)OC(=O)C)O[C@@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Sagittatum (Plant) Rel Props:Source_db:cmaup_ingredients