3',4'-Didesulfo-4-carboxyatractyloside
PubChem CID: 44567127
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| Compound Synonyms | 3',4'-Didesulfo-4-carboxyatractyloside, CHEMBL502780, DTXSID401349019 |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,4S,7S,9S,10S,13R,15S)-7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Is Pains | False |
| Molecular Formula | C31H46O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ONMAWHWGRYJWEX-LNQSNDDKSA-N |
| Fcsp3 | 0.8387096774193549 |
| Rotatable Bond Count | 9.0 |
| Compound Name | 3',4'-Didesulfo-4-carboxyatractyloside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.299 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 610.299 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 610.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.336421400000003 |
| Inchi | InChI=1S/C31H46O12/c1-14(2)9-21(33)43-24-23(35)22(34)18(13-32)42-26(24)41-17-11-29(4)19-6-5-16-10-30(19,25(36)15(16)3)8-7-20(29)31(12-17,27(37)38)28(39)40/h14,16-20,22-26,32,34-36H,3,5-13H2,1-2,4H3,(H,37,38)(H,39,40)/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26-,29+,30-/m1/s1 |
| Smiles | CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@]3([C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]3C(C2)(C(=O)O)C(=O)O)[C@H](C5=C)O)C)CO)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Pungens (Plant) Rel Props:Source_db:cmaup_ingredients