[(2R,3S,4S,5S,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate

C47H56O27 — CID 163156860

About [(2R,3S,4S,5S,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate

[(2R,3S,4S,5S,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate (PubChem CID 163156860) has the molecular formula C47H56O27 and a molecular weight of 1052.94 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
• PubChem CID: 163156860
• Molecular Formula: C47H56O27
• Molecular Weight: 1052.94 g/mol
• Exact Mass: 1052.30
• IUPAC Name: [(2R,3S,4S,5S,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
• SMILES: O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1)OC[C@H]1O[C@@H](OC2=Cc3c(cc(O)cc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)OC2c2ccc(O)c(O)c2)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C47H56O27/c48-13-28-33(56)36(59)40(63)45(71-28)67-20-5-1-17(2-6-20)3-8-31(54)65-16-30-35(58)38(61)43(74-44-39(62)32(55)24(53)15-66-44)47(73-30)70-27-12-21-25(68-42(27)18-4-7-22(51)23(52)9-18)10-19(50)11-26(21)69-46-41(64)37(60)34(57)29(14-49)72-46/h1-12,24,28-30,32-53,55-64H,13-16H2/b8-3+/t24-,28+,29+,30+,32-,33+,34+,35+,36+,37+,38-,39-,40-,41-,42?,43-,44-,45+,46+,47+/m0/s1
• InChIKey: PLJALSCLTMSGSL-HWXKZADXSA-N
• XLogP: -4.82
• TPSA: 433.05 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.94
LogP ≤ 5	-4.82
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5S,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate (CID 163156860) is [(2R,3S,4S,5S,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate.

What is the SMILES notation for [(2R,3S,4S,5S,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

The canonical SMILES for [(2R,3S,4S,5S,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate is O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1)OC[C@H]1O[C@@H](OC2=Cc3c(cc(O)cc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)OC2c2ccc(O)c(O)c2)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5S,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

The InChIKey is PLJALSCLTMSGSL-HWXKZADXSA-N. The full InChI is InChI=1S/C47H56O27/c48-13-28-33(56)36(59)40(63)45(71-28)67-20-5-1-17(2-6-20)3-8-31(54)65-16-30-35(58)38(61)43(74-44-39(62)32(55)24(53)15-66-44)47(73-30)70-27-12-21-25(68-42(27)18-4-7-22(51)23(52)9-18)10-19(50)11-26(21)69-46-41(64)37(60)34(57)29(14-49)72-46/h1-12,24,28-30,32-53,55-64H,13-16H2/b8-3+/t24-,28+,29+,30+,32-,33+,34+,35+,36+,37+,38-,39-,40-,41-,42?,43-,44-,45+,46+,47+/m0/s1.

What are the key properties of [(2R,3S,4S,5S,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

[(2R,3S,4S,5S,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate has a molecular weight of 1052.94 g/mol, XLogP of -4.82, 15 rotatable bonds, 16 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S,6S)-6-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 163156860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).