methyl (1S,4aS,7R,7aS)-7-(hydroxymethyl)-7-methoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
PubChem CID: 101243871
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| Topological Polar Surface Area | 164.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1S,4aS,7R,7aS)-7-(hydroxymethyl)-7-methoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Molecular Formula | C18H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JBBLCGRIZVRWJC-MNIQVYHASA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -4.422 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.347 |
| Compound Name | methyl (1S,4aS,7R,7aS)-7-(hydroxymethyl)-7-methoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[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 | -0.5419490000000007 |
| Inchi | InChI=1S/C18H26O11/c1-25-15(24)9-6-27-16(11-8(9)3-4-18(11,7-20)26-2)29-17-14(23)13(22)12(21)10(5-19)28-17/h3-4,6,8,10-14,16-17,19-23H,5,7H2,1-2H3/t8-,10-,11-,12-,13+,14-,16+,17+,18+/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@@]2(CO)OC)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