[(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[2-[4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyphenyl]-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 162969634
Connections displayed (default: 10).
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| Topological Polar Surface Area | 509.0 |
|---|---|
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 85.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[2-[4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyphenyl]-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -3.8 |
| Molecular Formula | C53H64O32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SMRICWFNTKFLCP-SEJYKFNZSA-N |
| Fcsp3 | 0.5471698113207547 |
| Logs | -3.596 |
| Rotatable Bond Count | 17.0 |
| Logd | -0.465 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[2-[4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyphenyl]-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1212.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1212.34 |
| Hydrogen Bond Acceptor Count | 32.0 |
| Molecular Weight | 1213.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.696320011764713 |
| Inchi | InChI=1S/C53H64O32/c1-16-31(61)37(67)42(72)50(76-16)80-28-15-75-49(41(71)35(28)65)82-45-23(58)9-19(10-24(45)59)44-46(36(66)30-22(57)11-21(56)12-25(30)78-44)83-52-47(39(69)32(62)17(2)77-52)85-53-48(84-51-43(73)38(68)33(63)26(13-54)79-51)40(70)34(64)27(81-53)14-74-29(60)8-5-18-3-6-20(55)7-4-18/h3-12,16-17,26-28,31-35,37-43,47-59,61-65,67-73H,13-15H2,1-2H3/b8-5+/t16-,17-,26+,27+,28+,31-,32-,33+,34+,35-,37+,38-,39+,40-,41+,42+,43+,47+,48+,49-,50-,51-,52-,53-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)OC3=C(C=C(C=C3O)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)/C=C/C8=CC=C(C=C8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhododendron Simsii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Xanthium Riparium (Plant) Rel Props:Source_db:cmaup_ingredients