4-O-[[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl] 1-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-3-hydroxy-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate
PubChem CID: 44577480
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| Compound Synonyms | CHEMBL507878 |
|---|---|
| Topological Polar Surface Area | 450.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 74.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | 4-O-[[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl] 1-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-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 | -4.8 |
| Is Pains | False |
| Molecular Formula | C46H66O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUXBQJDSRKGILV-JFSKXIOCSA-N |
| Fcsp3 | 0.6956521739130435 |
| Rotatable Bond Count | 23.0 |
| Compound Name | 4-O-[[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl] 1-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-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 | 1066.37 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 1066.37 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1067.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.039737200000004 |
| Inchi | InChI=1S/C46H66O28/c1-18(2)11-46(74-44-36(60)32(56)29(53)25(14-49)71-44,45(64)66-17-20-5-9-21(10-6-20)67-41-34(58)30(54)27(51)23(12-47)69-41)39(62)40(63)65-16-19-3-7-22(8-4-19)68-42-37(61)33(57)38(26(15-50)72-42)73-43-35(59)31(55)28(52)24(13-48)70-43/h3-10,18,23-39,41-44,47-62H,11-17H2,1-2H3/t23-,24-,25-,26-,27-,28-,29-,30+,31+,32+,33-,34-,35-,36-,37-,38-,39?,41-,42-,43-,44+,46-/m1/s1 |
| Smiles | CC(C)C[C@@](C(C(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)(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[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