(1S,4aS,5R,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
PubChem CID: 118737340
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| Compound Synonyms | CHEMBL3426650 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | REBLRYZHSDWETG-IRDZEPHTSA-N |
| Fcsp3 | 0.7647058823529411 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Compound Name | (1S,4aS,5R,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-7-methyl-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 |
| Monoisotopic Mass | 420.127 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 420.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4aS,5R,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -0.2232754000000009 |
| Inchi | InChI=1S/C17H24O12/c1-17(25)2-7(19)9-6(14(23)24)3-27-15(10(9)17)29-16-13(22)12(21)11(20)8(28-16)4-26-5-18/h3,5,7-13,15-16,19-22,25H,2,4H2,1H3,(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)COC=O)O)O)O)O)O |
| Xlogp | -2.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C17H24O12 |
- 1. Outgoing r'ship
FOUND_INto/from Barleria Lupulina (Plant) Rel Props:Source_db:cmaup_ingredients