methyl (1S,4aS,5S,7aS)-5,7-bis(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID: 162982634
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1S,4aS,5S,7aS)-5,7-bis(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -3.2 |
| Molecular Formula | C18H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PTPQTMGOUIHFNR-LGGDGBFUSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -0.708 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.408 |
| Compound Name | methyl (1S,4aS,5S,7aS)-5,7-bis(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 418.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.0628509999999996 |
| Inchi | InChI=1S/C18H26O11/c1-26-16(25)9-6-27-17(12-8(4-20)2-7(3-19)11(9)12)29-18-15(24)14(23)13(22)10(5-21)28-18/h2,6-7,10-15,17-24H,3-5H2,1H3/t7-,10-,11-,12-,13-,14+,15-,17+,18+/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H](C=C2CO)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients