beta-D-Glucopyranose, pentabenzoate
PubChem CID: 11767681
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| Compound Synonyms | 14679-57-3, 1,2,3,4,6-PENTA-O-BENZOYL-beta-D-GLUCOPYRANOSE, [(2R,3R,4S,5R,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate, beta-D-Glucopyranose, 1,2,3,4,6-pentabenzoate, 1,2,3,4,6-Penta-O-benzoyl-b-D-glucopyranose, JJNMLNFZFGSWQR-WJZQQGDTSA-N, 1,2,3,4,6-PENTA-O-BENZOYL-BETA-D-GLUCOSE, .beta.-D-Glucopyranose, pentabenzoate, CHEMBL442908, SCHEMBL17633988, beta-D-Glucopyranose, pentabenzoate, MP158696, F18402, B-D-GLUCOPYRANOSE, 1,2,3,4,6-PENTABENZOATE, (2S,3R,4S,5R,6R)-6-((Benzoyloxy)methyl)tetrahydro-2H-pyran-2,3,4,5-tetrayl tetrabenzoate, (2S,3R,4S,5R,6R)-6-(benzoyloxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetrayl tetrabenzoate |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 8.9 |
| Molecular Formula | C41H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJNMLNFZFGSWQR-WJZQQGDTSA-N |
| Fcsp3 | 0.1463414634146341 |
| Logs | -4.245 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.057 |
| Compound Name | beta-D-Glucopyranose, pentabenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 700.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 700.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 700.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.174838276923078 |
| Inchi | InChI=1S/C41H32O11/c42-36(27-16-6-1-7-17-27)47-26-32-33(49-37(43)28-18-8-2-9-19-28)34(50-38(44)29-20-10-3-11-21-29)35(51-39(45)30-22-12-4-13-23-30)41(48-32)52-40(46)31-24-14-5-15-25-31/h1-25,32-35,41H,26H2/t32-,33-,34+,35-,41+/m1/s1 |
| Smiles | C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Geum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients