[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[4-[2-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy]acetyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate

C83H60O52 — CID 162948162

About [3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[4-[2-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy]acetyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate

[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[4-[2-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy]acetyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate (PubChem CID 162948162) has the molecular formula C83H60O52 and a molecular weight of 1889.34 g/mol. Its IUPAC name is [3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[4-[2-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy]acetyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[4-[2-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy]acetyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
• PubChem CID: 162948162
• Molecular Formula: C83H60O52
• Molecular Weight: 1889.34 g/mol
• Exact Mass: 1888.21
• IUPAC Name: [3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[4-[2-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy]acetyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
• SMILES: O=C(COC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(Oc2c(C(=O)OC3C(OC(=O)c4cc(O)c(O)c(O)c4)OC4COC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)OC4C3OC(=O)c3cc(O)c(O)c(O)c3)cc(O)c(O)c2O)c(O)c1
• InChI: InChI=1S/C83H60O52/c84-29-3-20(4-30(85)51(29)100)73(114)131-69-67-45(17-123-77(118)24-11-37(92)55(104)60(109)47(24)49-26(79(120)129-67)13-39(94)57(106)62(49)111)126-82(71(69)133-75(116)22-7-33(88)53(102)34(89)8-22)125-16-44(99)19-1-42(97)66(43(98)2-19)128-65-28(15-41(96)59(108)64(65)113)81(122)134-72-70(132-74(115)21-5-31(86)52(101)32(87)6-21)68-46(127-83(72)135-76(117)23-9-35(90)54(103)36(91)10-23)18-124-78(119)25-12-38(93)56(105)61(110)48(25)50-27(80(121)130-68)14-40(95)58(107)63(50)112/h1-15,45-46,67-72,82-98,100-113H,16-18H2
• InChIKey: VGTZKRYDZBFOFQ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 877.36 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 52
• Rotatable Bonds: 16
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1889.34
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	52

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 [3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[4-[2-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy]acetyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate?

The IUPAC name of [3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[4-[2-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy]acetyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate (CID 162948162) is [3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[4-[2-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy]acetyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate.

What is the SMILES notation for [3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[4-[2-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy]acetyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate?

The canonical SMILES for [3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[4-[2-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy]acetyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate is O=C(COC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(Oc2c(C(=O)OC3C(OC(=O)c4cc(O)c(O)c(O)c4)OC4COC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)OC4C3OC(=O)c3cc(O)c(O)c(O)c3)cc(O)c(O)c2O)c(O)c1.

What is the InChIKey of [3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[4-[2-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy]acetyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate?

The InChIKey is VGTZKRYDZBFOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H60O52/c84-29-3-20(4-30(85)51(29)100)73(114)131-69-67-45(17-123-77(118)24-11-37(92)55(104)60(109)47(24)49-26(79(120)129-67)13-39(94)57(106)62(49)111)126-82(71(69)133-75(116)22-7-33(88)53(102)34(89)8-22)125-16-44(99)19-1-42(97)66(43(98)2-19)128-65-28(15-41(96)59(108)64(65)113)81(122)134-72-70(132-74(115)21-5-31(86)52(101)32(87)6-21)68-46(127-83(72)135-76(117)23-9-35(90)54(103)36(91)10-23)18-124-78(119)25-12-38(93)56(105)61(110)48(25)50-27(80(121)130-68)14-40(95)58(107)63(50)112/h1-15,45-46,67-72,82-98,100-113H,16-18H2.

What are the key properties of [3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[4-[2-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy]acetyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate?

[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[4-[2-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy]acetyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate has a molecular weight of 1889.34 g/mol, XLogP of 3.78, 16 rotatable bonds, 29 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[4-[2-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy]acetyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate is sourced from PubChem (CID 162948162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).