methyl (1S,4aS,5R,7S,7aS)-5,7-diacetyloxy-1-[(2S,3R,4S,5S,6R)-6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
PubChem CID: 118737339
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| Compound Synonyms | CHEMBL3426649 |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 888.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1S,4aS,5R,7S,7aS)-5,7-diacetyloxy-1-[(2S,3R,4S,5S,6R)-6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Is Pains | False |
| Molecular Formula | C22H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKUWTRVWRJBIKC-OXEQEDKKSA-N |
| Fcsp3 | 0.7272727272727273 |
| Rotatable Bond Count | 11.0 |
| Compound Name | methyl (1S,4aS,5R,7S,7aS)-5,7-diacetyloxy-1-[(2S,3R,4S,5S,6R)-6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.164 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 518.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 518.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4276016000000018 |
| Inchi | InChI=1S/C22H30O14/c1-9(24)33-12-5-22(3,36-10(2)25)15-14(12)11(19(29)30-4)6-32-20(15)35-21-18(28)17(27)16(26)13(34-21)7-31-8-23/h6,8,12-18,20-21,26-28H,5,7H2,1-4H3/t12-,13-,14+,15-,16-,17+,18-,20+,21+,22+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC=O)O)O)O)C(=O)OC)(C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Barleria Lupulina (Plant) Rel Props:Source_db:cmaup_ingredients