1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] 2-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-2-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxan-2-yl]methyl] (1R,2S,3R,4S)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate
PubChem CID: 156013615
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| Compound Synonyms | CHEMBL4635606 |
|---|---|
| Topological Polar Surface Area | 464.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 95.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] 2-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-2-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxan-2-yl]methyl] (1R,2S,3R,4S)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C66H62O29 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRDYHVOXOLXWRC-XQLCTFSNSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.728 |
| Rotatable Bond Count | 19.0 |
| Logd | 1.22 |
| Compound Name | 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] 2-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-2-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxan-2-yl]methyl] (1R,2S,3R,4S)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1318.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1318.34 |
| Hydrogen Bond Acceptor Count | 29.0 |
| Molecular Weight | 1319.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.523533442105269 |
| Inchi | InChI=1S/C66H62O29/c67-23-44-53(75)56(78)59(81)64(93-44)88-33-15-7-27(8-16-33)41-22-39(74)50-37(72)18-35(20-43(50)92-41)90-66-61(83)58(80)55(77)46(95-66)25-87-63(85)52-48(29-5-13-32(70)14-6-29)47(28-3-11-31(69)12-4-28)51(52)62(84)86-24-45-54(76)57(79)60(82)65(94-45)89-34-17-36(71)49-38(73)21-40(91-42(49)19-34)26-1-9-30(68)10-2-26/h1-22,44-48,51-61,64-72,75-83H,23-25H2/t44-,45+,46+,47-,48+,51+,52-,53-,54+,55+,56+,57-,58-,59-,60+,61+,64-,65+,66+/m0/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[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)O)O)O)O)C1=CC=C(C=C1)O)O |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Palhinhaea Cernua (Plant) Rel Props:Source_db:cmaup_ingredients