methyl (1S,4aS,5R,7S,7aS)-5,7-diacetyloxy-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-carboxylate
PubChem CID: 23844071
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| Compound Synonyms | MEGxp0_001278, CHEMBL3426654, ACon1_001482, NCGC00180460-01 |
|---|---|
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 827.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1S,4aS,5R,7S,7aS)-5,7-diacetyloxy-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-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Is Pains | False |
| Molecular Formula | C21H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RWVBOALDCWZGDK-UYTZIOOOSA-N |
| Fcsp3 | 0.7619047619047619 |
| Rotatable Bond Count | 9.0 |
| Compound Name | methyl (1S,4aS,5R,7S,7aS)-5,7-diacetyloxy-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-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.169 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 490.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 490.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3607396000000016 |
| Inchi | InChI=1S/C21H30O13/c1-8(23)31-11-5-21(3,34-9(2)24)14-13(11)10(18(28)29-4)7-30-19(14)33-20-17(27)16(26)15(25)12(6-22)32-20/h7,11-17,19-20,22,25-27H,5-6H2,1-4H3/t11-,12-,13+,14-,15-,16+,17-,19+,20+,21+/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)CO)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