bis[[(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,2R,3R,4R)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate
PubChem CID: 156013351
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4639088 |
|---|---|
| Topological Polar Surface Area | 543.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 106.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | bis[[(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,2R,3R,4R)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C72H72O34 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XOQKNACJASEAEZ-KKIAYFDSSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -5.707 |
| Rotatable Bond Count | 22.0 |
| Logd | 0.621 |
| Compound Name | bis[[(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,2R,3R,4R)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1480.39 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1480.39 |
| Hydrogen Bond Acceptor Count | 34.0 |
| Molecular Weight | 1481.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.1549406113207645 |
| Inchi | InChI=1S/C72H72O34/c73-23-45-55(81)59(85)63(89)69(103-45)97-33-13-5-27(6-14-33)41-21-39(79)51-37(77)17-35(19-43(51)101-41)99-71-65(91)61(87)57(83)47(105-71)25-95-67(93)53-49(29-1-9-31(75)10-2-29)50(30-3-11-32(76)12-4-30)54(53)68(94)96-26-48-58(84)62(88)66(92)72(106-48)100-36-18-38(78)52-40(80)22-42(102-44(52)20-36)28-7-15-34(16-8-28)98-70-64(90)60(86)56(82)46(24-74)104-70/h1-22,45-50,53-66,69-78,81-92H,23-26H2/t45-,46-,47+,48+,49+,50+,53+,54+,55-,56-,57+,58+,59+,60+,61-,62-,63-,64-,65+,66+,69-,70-,71+,72+/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[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)O)O)O)O)C(=O)OC[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)OC9=CC(=C1C(=C9)OC(=CC1=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 | 13.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Palhinhaea Cernua (Plant) Rel Props:Source_db:cmaup_ingredients