[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-7-[2-(3,3-dimethylcyclopentyl)ethoxy]-5-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

C97H82O40 — CID 126684995

About [2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-7-[2-(3,3-dimethylcyclopentyl)ethoxy]-5-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-7-[2-(3,3-dimethylcyclopentyl)ethoxy]-5-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 126684995) has the molecular formula C97H82O40 and a molecular weight of 1887.68 g/mol. Its IUPAC name is [2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-7-[2-(3,3-dimethylcyclopentyl)ethoxy]-5-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-7-[2-(3,3-dimethylcyclopentyl)ethoxy]-5-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 126684995
• Molecular Formula: C97H82O40
• Molecular Weight: 1887.68 g/mol
• Exact Mass: 1886.44
• IUPAC Name: [2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-7-[2-(3,3-dimethylcyclopentyl)ethoxy]-5-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: CC1(C)CCC(CCOc2cc(O)c3c(c2C2c4c(O)cc(O)c(C5c6c(O)cc(O)cc6OC(c6ccc(O)c(O)c6)C5OC(=O)c5cc(O)c(O)c(O)c5)c4OC(c4ccc(O)c(O)c4)C2OC(=O)c2cc(O)c(O)c(O)c2)OC(c2ccc(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C3c2c(O)cc(O)c3c2OC(c2ccc(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C3)C1
• InChI: InChI=1S/C97H82O40/c1-97(2)13-11-34(33-97)12-14-129-67-32-58(112)74-77(71-55(109)30-49(103)44-29-69(131-93(125)39-19-59(113)79(121)60(114)20-39)83(132-87(44)71)35-3-7-45(99)50(104)15-35)91(136-95(127)41-23-63(117)81(123)64(118)24-41)85(37-5-9-47(101)52(106)17-37)134-89(74)75(67)78-73-57(111)31-56(110)72(88(73)133-86(38-6-10-48(102)53(107)18-38)92(78)137-96(128)42-25-65(119)82(124)66(120)26-42)76-70-54(108)27-43(98)28-68(70)130-84(36-4-8-46(100)51(105)16-36)90(76)135-94(126)40-21-61(115)80(122)62(116)22-40/h3-10,15-28,30-32,34,69,76-78,83-86,90-92,98-124H,11-14,29,33H2,1-2H3
• InChIKey: PLSSRVQEEGNZDU-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 697.56 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 40
• Rotatable Bonds: 19
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1887.68
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-7-[2-(3,3-dimethylcyclopentyl)ethoxy]-5-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-7-[2-(3,3-dimethylcyclopentyl)ethoxy]-5-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (CID 126684995) is [2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-7-[2-(3,3-dimethylcyclopentyl)ethoxy]-5-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-7-[2-(3,3-dimethylcyclopentyl)ethoxy]-5-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-7-[2-(3,3-dimethylcyclopentyl)ethoxy]-5-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is CC1(C)CCC(CCOc2cc(O)c3c(c2C2c4c(O)cc(O)c(C5c6c(O)cc(O)cc6OC(c6ccc(O)c(O)c6)C5OC(=O)c5cc(O)c(O)c(O)c5)c4OC(c4ccc(O)c(O)c4)C2OC(=O)c2cc(O)c(O)c(O)c2)OC(c2ccc(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C3c2c(O)cc(O)c3c2OC(c2ccc(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C3)C1.

What is the InChIKey of [2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-7-[2-(3,3-dimethylcyclopentyl)ethoxy]-5-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is PLSSRVQEEGNZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H82O40/c1-97(2)13-11-34(33-97)12-14-129-67-32-58(112)74-77(71-55(109)30-49(103)44-29-69(131-93(125)39-19-59(113)79(121)60(114)20-39)83(132-87(44)71)35-3-7-45(99)50(104)15-35)91(136-95(127)41-23-63(117)81(123)64(118)24-41)85(37-5-9-47(101)52(106)17-37)134-89(74)75(67)78-73-57(111)31-56(110)72(88(73)133-86(38-6-10-48(102)53(107)18-38)92(78)137-96(128)42-25-65(119)82(124)66(120)26-42)76-70-54(108)27-43(98)28-68(70)130-84(36-4-8-46(100)51(105)16-36)90(76)135-94(126)40-21-61(115)80(122)62(116)22-40/h3-10,15-28,30-32,34,69,76-78,83-86,90-92,98-124H,11-14,29,33H2,1-2H3.

What are the key properties of [2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-7-[2-(3,3-dimethylcyclopentyl)ethoxy]-5-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-7-[2-(3,3-dimethylcyclopentyl)ethoxy]-5-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 1887.68 g/mol, XLogP of 12.71, 19 rotatable bonds, 27 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-7-[2-(3,3-dimethylcyclopentyl)ethoxy]-5-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 126684995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).