1-O-[[4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methylphenyl]methyl] 4-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R,3S)-3-hydroxy-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate
PubChem CID: 73355977
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| Compound Synonyms | CHEMBL2368578 |
|---|---|
| Topological Polar Surface Area | 450.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | 1-O-[[4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methylphenyl]methyl] 4-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R,3S)-3-hydroxy-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -3.9 |
| Is Pains | False |
| Molecular Formula | C47H68O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPWCNJIMCJQDSR-OGLTVKRTSA-N |
| Fcsp3 | 0.7021276595744681 |
| Rotatable Bond Count | 23.0 |
| Compound Name | 1-O-[[4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methylphenyl]methyl] 4-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R,3S)-3-hydroxy-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1080.39 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 1080.39 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1081.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.698404600000005 |
| Inchi | InChI=1S/C47H68O28/c1-18(2)11-47(75-45-37(61)34(58)30(54)26(14-50)73-45,40(63)41(64)66-16-20-4-7-22(8-5-20)68-42-35(59)32(56)28(52)24(12-48)70-42)46(65)67-17-21-6-9-23(10-19(21)3)69-44-38(62)39(31(55)27(15-51)72-44)74-43-36(60)33(57)29(53)25(13-49)71-43/h4-10,18,24-40,42-45,48-63H,11-17H2,1-3H3/t24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40-,42-,43+,44-,45+,47-/m1/s1 |
| Smiles | CC1=C(C=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)COC(=O)[C@@](CC(C)C)([C@@H](C(=O)OCC4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gymnadenia Conopsea (Plant) Rel Props:Source_db:cmaup_ingredients