(1S,4aS,5R,7S,7aS)-5-formyloxy-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
PubChem CID: 118737341
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| Compound Synonyms | CHEMBL3426651 |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4aS,5R,7S,7aS)-5-formyloxy-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Is Pains | False |
| Molecular Formula | C17H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | STWQWFLXHDYAHA-IRDZEPHTSA-N |
| Fcsp3 | 0.7647058823529411 |
| Rotatable Bond Count | 6.0 |
| Compound Name | (1S,4aS,5R,7S,7aS)-5-formyloxy-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.127 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 420.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 420.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5697754000000007 |
| Inchi | InChI=1S/C17H24O12/c1-17(25)2-7(27-5-19)9-6(14(23)24)4-26-15(10(9)17)29-16-13(22)12(21)11(20)8(3-18)28-16/h4-5,7-13,15-16,18,20-22,25H,2-3H2,1H3,(H,23,24)/t7-,8-,9+,10-,11-,12+,13-,15+,16+,17+/m1/s1 |
| Smiles | C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Barleria Lupulina (Plant) Rel Props:Source_db:cmaup_ingredients