methyl (1S,4aS,6S)-7-(acetyloxymethyl)-6-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID: 101006028
Connections displayed (default: 10).
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| Topological Polar Surface Area | 181.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 761.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1S,4aS,6S)-7-(acetyloxymethyl)-6-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -3.3 |
| Molecular Formula | C19H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ORQJUPOBILPJRX-UJZMKJDOSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -1.197 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.481 |
| Compound Name | methyl (1S,4aS,6S)-7-(acetyloxymethyl)-6-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 446.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.007011000000000767 |
| Inchi | InChI=1S/C19H26O12/c1-7(21)28-6-10-11(22)3-8-9(17(26)27-2)5-29-18(13(8)10)31-19-16(25)15(24)14(23)12(4-20)30-19/h5,8,11-12,14-16,18-20,22-25H,3-4,6H2,1-2H3/t8-,11+,12-,14-,15+,16-,18+,19+/m1/s1 |
| Smiles | CC(=O)OCC1=C2[C@H](C[C@@H]1O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plantago Cornuti (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Plantago Major (Plant) Rel Props:Source_db:cmaup_ingredients