(2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[2-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-yl]ethenyl]-3,4-dihydro-2H-chromene-3,5,7-triol

C57H52O24 — CID 163119316

About (2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[2-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-yl]ethenyl]-3,4-dihydro-2H-chromene-3,5,7-triol

(2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[2-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-yl]ethenyl]-3,4-dihydro-2H-chromene-3,5,7-triol (PubChem CID 163119316) has the molecular formula C57H52O24 and a molecular weight of 1121.02 g/mol. Its IUPAC name is (2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[2-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-yl]ethenyl]-3,4-dihydro-2H-chromene-3,5,7-triol.

Molecular Properties

• Compound Name: (2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[2-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-yl]ethenyl]-3,4-dihydro-2H-chromene-3,5,7-triol
• PubChem CID: 163119316
• Molecular Formula: C57H52O24
• Molecular Weight: 1121.02 g/mol
• Exact Mass: 1120.28
• IUPAC Name: (2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[2-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-yl]ethenyl]-3,4-dihydro-2H-chromene-3,5,7-triol
• SMILES: COc1cc(C2=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C3=CC(C=Cc4c(O)cc(O)c5c4O[C@@H](c4ccc(O)c(O)c4)[C@H](O)[C@H]5c4c(O)cc(O)c5c4O[C@H](c4ccc(O)c(O)c4)[C@@H](O)C5)Oc4cc(O)cc(c43)O2)cc(OC)c1O
• InChI: InChI=1S/C57H52O24/c1-74-39-11-22(12-40(75-2)46(39)69)53-56(81-57-50(73)49(72)47(70)41(19-58)78-57)27-15-24(76-37-13-23(59)14-38(77-53)42(27)37)5-6-25-30(62)17-34(66)43-45(48(71)52(80-54(25)43)21-4-8-29(61)33(65)10-21)44-35(67)18-31(63)26-16-36(68)51(79-55(26)44)20-3-7-28(60)32(64)9-20/h3-15,17-18,24,36,41,45,47-52,57-73H,16,19H2,1-2H3/t24?,36-,41+,45+,47+,48+,49-,50+,51+,52-,57+/m0/s1
• InChIKey: AYLPCGQYXZWWHN-DOLLVNGVSA-N
• XLogP: 3.86
• TPSA: 397.52 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.02
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[2-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-yl]ethenyl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The IUPAC name of (2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[2-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-yl]ethenyl]-3,4-dihydro-2H-chromene-3,5,7-triol (CID 163119316) is (2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[2-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-yl]ethenyl]-3,4-dihydro-2H-chromene-3,5,7-triol.

What is the SMILES notation for (2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[2-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-yl]ethenyl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The canonical SMILES for (2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[2-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-yl]ethenyl]-3,4-dihydro-2H-chromene-3,5,7-triol is COc1cc(C2=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C3=CC(C=Cc4c(O)cc(O)c5c4O[C@@H](c4ccc(O)c(O)c4)[C@H](O)[C@H]5c4c(O)cc(O)c5c4O[C@H](c4ccc(O)c(O)c4)[C@@H](O)C5)Oc4cc(O)cc(c43)O2)cc(OC)c1O.

What is the InChIKey of (2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[2-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-yl]ethenyl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The InChIKey is AYLPCGQYXZWWHN-DOLLVNGVSA-N. The full InChI is InChI=1S/C57H52O24/c1-74-39-11-22(12-40(75-2)46(39)69)53-56(81-57-50(73)49(72)47(70)41(19-58)78-57)27-15-24(76-37-13-23(59)14-38(77-53)42(27)37)5-6-25-30(62)17-34(66)43-45(48(71)52(80-54(25)43)21-4-8-29(61)33(65)10-21)44-35(67)18-31(63)26-16-36(68)51(79-55(26)44)20-3-7-28(60)32(64)9-20/h3-15,17-18,24,36,41,45,47-52,57-73H,16,19H2,1-2H3/t24?,36-,41+,45+,47+,48+,49-,50+,51+,52-,57+/m0/s1.

What are the key properties of (2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[2-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-yl]ethenyl]-3,4-dihydro-2H-chromene-3,5,7-triol?

(2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[2-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-yl]ethenyl]-3,4-dihydro-2H-chromene-3,5,7-triol has a molecular weight of 1121.02 g/mol, XLogP of 3.86, 11 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[2-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-yl]ethenyl]-3,4-dihydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 163119316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).