1H,3H-Pyrano(3,4-c)pyran-5-carboxylic acid, 8-(beta-D-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-3-hydroxy-1-methyl-, methyl ester
PubChem CID: 56843478
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| Compound Synonyms | Morroniside, Morronisid, 1H,3H-Pyrano(3,4-c)pyran-5-carboxylic acid, 8-(beta-D-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-3-hydroxy-1-methyl-, methyl ester, 25406-64-8, 61849-88-5 |
|---|---|
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 596.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl 3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C17H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTZSBJLNMIQROD-HVOIIHJLSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -0.271 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.707 |
| Compound Name | 1H,3H-Pyrano(3,4-c)pyran-5-carboxylic acid, 8-(beta-D-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-3-hydroxy-1-methyl-, methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 406.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8955808000000007 |
| Inchi | InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6?,7?,9-,10?,11?,12-,13+,14-,16?,17+/m1/s1 |
| Smiles | CC1C2C(CC(O1)O)C(=COC2O[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 Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients