(2R)-4-methyl-2-[2-oxo-2-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
PubChem CID: 24879012
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| Compound Synonyms | CHEMBL459494 |
|---|---|
| Topological Polar Surface Area | 262.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 896.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R)-4-methyl-2-[2-oxo-2-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Is Pains | False |
| Molecular Formula | C27H40O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUPYGWJEIVSSTJ-JOOANJHQSA-N |
| Fcsp3 | 0.7037037037037037 |
| Rotatable Bond Count | 14.0 |
| Compound Name | (2R)-4-methyl-2-[2-oxo-2-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.232 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 620.232 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 620.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7644820139534914 |
| Inchi | InChI=1S/C27H40O16/c1-12(2)7-27(26(37)38,43-25-23(36)21(34)19(32)16(10-29)42-25)8-17(30)39-11-13-3-5-14(6-4-13)40-24-22(35)20(33)18(31)15(9-28)41-24/h3-6,12,15-16,18-25,28-29,31-36H,7-11H2,1-2H3,(H,37,38)/t15-,16-,18-,19-,20+,21+,22-,23-,24-,25+,27-/m1/s1 |
| Smiles | CC(C)C[C@@](CC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)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