bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] (1S,2R,3S,4R)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate
PubChem CID: 156016920
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4642205 |
|---|---|
| Topological Polar Surface Area | 385.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 84.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] (1S,2R,3S,4R)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C60H52O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLKZMOAGAREVTL-HLJMLITKSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -5.225 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.855 |
| Compound Name | bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] (1S,2R,3S,4R)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1156.28 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1156.28 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1157.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.895141447619051 |
| Inchi | InChI=1S/C60H52O24/c61-29-9-1-25(2-10-29)39-21-37(67)47-35(65)17-33(19-41(47)81-39)79-59-55(73)53(71)51(69)43(83-59)23-77-57(75)49-45(27-5-13-31(63)14-6-27)46(28-7-15-32(64)16-8-28)50(49)58(76)78-24-44-52(70)54(72)56(74)60(84-44)80-34-18-36(66)48-38(68)22-40(82-42(48)20-34)26-3-11-30(62)12-4-26/h1-22,43-46,49-56,59-66,69-74H,23-24H2/t43-,44-,45-,46+,49+,50-,51-,52-,53+,54+,55-,56-,59-,60-/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@@H]2[C@@H]([C@H]([C@H]2C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O)O)C(=O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)OC8=CC(=C9C(=C8)OC(=CC9=O)C1=CC=C(C=C1)O)O)O)O)O)C1=CC=C(C=C1)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Palhinhaea Cernua (Plant) Rel Props:Source_db:cmaup_ingredients