(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 5316224
Connections displayed (default: 10).
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| Topological Polar Surface Area | 330.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Molecular Formula | C34H43O20+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUYMZNOSNRCAKE-IWLWTWLASA-O |
| Fcsp3 | 0.5588235294117647 |
| Logs | -2.121 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.62 |
| Compound Name | (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 771.235 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 771.235 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 771.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5596868592592634 |
| Inchi | InChI=1S/C34H42O20/c35-8-12-4-19(24(42)27(45)23(12)41)49-17-5-13(38)6-18-14(17)7-20(31(50-18)11-1-2-15(39)16(40)3-11)51-34-32(29(47)26(44)22(10-37)53-34)54-33-30(48)28(46)25(43)21(9-36)52-33/h1-3,5-7,12,19,21-30,32-37,41-48H,4,8-10H2,(H2-,38,39,40)/p+1/t12-,19-,21+,22+,23-,24+,25+,26+,27+,28-,29-,30+,32+,33-,34-/m1/s1 |
| Smiles | C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC2=CC(=CC3=[O+]C(=C(C=C23)O[C@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hibiscus Mutabilis (Plant) Rel Props:Source_db:cmaup_ingredients