Pentakis-(3,4,5-trimethoxybenzoyl)-beta-D-Glucose
PubChem CID: 10653853
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| Compound Synonyms | CHEMBL451094, SCHEMBL2227332, Pentakis-(3,4,5-trimethoxybenzoyl)-beta-D-Glucose |
|---|---|
| Topological Polar Surface Area | 279.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 82.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1930.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trimethoxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trimethoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Molecular Formula | C56H62O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQNLIZGZVLXBKJ-ZKGWKYPRSA-N |
| Fcsp3 | 0.375 |
| Logs | -4.683 |
| Rotatable Bond Count | 31.0 |
| Logd | 2.885 |
| Compound Name | Pentakis-(3,4,5-trimethoxybenzoyl)-beta-D-Glucose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1150.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1150.35 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1151.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.55016490731707 |
| Inchi | InChI=1S/C56H62O26/c1-62-32-16-27(17-33(63-2)43(32)72-11)51(57)77-26-42-48(79-52(58)28-18-34(64-3)44(73-12)35(19-28)65-4)49(80-53(59)29-20-36(66-5)45(74-13)37(21-29)67-6)50(81-54(60)30-22-38(68-7)46(75-14)39(23-30)69-8)56(78-42)82-55(61)31-24-40(70-9)47(76-15)41(25-31)71-10/h16-25,42,48-50,56H,26H2,1-15H3/t42-,48-,49+,50-,56+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC)OC(=O)C5=CC(=C(C(=C5)OC)OC)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC |
| 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