[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 11968822
Connections displayed (default: 10).
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| Topological Polar Surface Area | 489.0 |
|---|---|
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 85.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -3.7 |
| Is Pains | False |
| Molecular Formula | C54H66O31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BFKKIBSOJQPWJV-DAXHLPGNSA-N |
| Fcsp3 | 0.5555555555555556 |
| Rotatable Bond Count | 18.0 |
| Compound Name | [(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1210.36 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1210.36 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1211.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6747936117647133 |
| Inchi | InChI=1S/C54H66O31/c1-18-32(61)35(64)40(69)50(75-18)77-24-13-25(59)31-26(14-24)78-46(21-6-10-23(58)11-7-21)49(34(31)63)85-54-44(73)39(68)48(29(81-54)17-74-30(60)12-5-20-3-8-22(57)9-4-20)84-53-43(72)38(67)47(28(16-56)80-53)83-51-42(71)37(66)45(19(2)76-51)82-52-41(70)36(65)33(62)27(15-55)79-52/h3-14,18-19,27-29,32-33,35-45,47-48,50-59,61-62,64-73H,15-17H2,1-2H3/b12-5+/t18-,19-,27+,28+,29+,32-,33+,35+,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,47+,48+,50-,51-,52-,53-,54-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O)O)C9=CC=C(C=C9)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Koelreuteria Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients