methyl (1S,4aS,5R,7S,7aS)-7-acetyloxy-1-[(2S,3R,4S,5S,6R)-6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
PubChem CID: 118737338
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| Compound Synonyms | CHEMBL3426648 |
|---|---|
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1S,4aS,5R,7S,7aS)-7-acetyloxy-1-[(2S,3R,4S,5S,6R)-6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Is Pains | False |
| Molecular Formula | C20H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWSBVLBYNHKVTO-FLZDJSJWSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 9.0 |
| Compound Name | methyl (1S,4aS,5R,7S,7aS)-7-acetyloxy-1-[(2S,3R,4S,5S,6R)-6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.153 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 476.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 476.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.939872200000001 |
| Inchi | InChI=1S/C20H28O13/c1-8(22)33-20(2)4-10(23)12-9(17(27)28-3)5-30-18(13(12)20)32-19-16(26)15(25)14(24)11(31-19)6-29-7-21/h5,7,10-16,18-19,23-26H,4,6H2,1-3H3/t10-,11-,12+,13-,14-,15+,16-,18+,19+,20+/m1/s1 |
| Smiles | CC(=O)O[C@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC=O)O)O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Barleria Lupulina (Plant) Rel Props:Source_db:cmaup_ingredients