methyl (1S,4aS,7R,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID: 11372643
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| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1S,4aS,7R,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C17H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPCURNZYGRLEBA-OUEWTLASSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -0.752 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.322 |
| Compound Name | methyl (1S,4aS,7R,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7619878000000005 |
| Inchi | InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2-3,6-8,10-14,16-22H,4-5H2,1H3/t7-,8+,10+,11+,12+,13-,14+,16-,17-/m0/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@H]2CO)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