[(2S,3R,4S,5S,6R)-2-[3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 101857122
Connections displayed (default: 10).
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| Topological Polar Surface Area | 412.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 77.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1950.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-2-[3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Molecular Formula | C51H53O26+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJPYVDJABQNUIZ-AVTUYODCSA-O |
| Fcsp3 | 0.3529411764705882 |
| Logs | -3.24 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.105 |
| Compound Name | [(2S,3R,4S,5S,6R)-2-[3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1081.28 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 1081.28 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1081.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.8384367090909155 |
| Inchi | InChI=1S/C51H52O26/c1-20-46(76-36(59)11-6-22-4-9-27(55)28(56)12-22)43(66)45(68)49(70-20)69-19-35-40(63)41(64)44(67)50(75-35)73-33-17-26-31(71-47(33)23-13-29(57)38(61)30(58)14-23)15-25(54)16-32(26)72-51-48(42(65)39(62)34(18-52)74-51)77-37(60)10-5-21-2-7-24(53)8-3-21/h2-17,20,34-35,39-46,48-52,62-68H,18-19H2,1H3,(H6-,53,54,55,56,57,58,59,60,61)/p+1/t20-,34+,35+,39+,40+,41-,42-,43-,44+,45+,46-,48+,49+,50+,51+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)OC(=O)C=CC6=CC=C(C=C6)O)O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)OC(=O)C=CC8=CC(=C(C=C8)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iva Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients