[3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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-[[4,5,6,22,23,26,27,31,32,33,39,47,48,49,52,53-hexadecahydroxy-9,18,36,44,56,62-hexaoxo-12,13,59-tris[(3,4,5-trihydroxybenzoyl)oxy]-2,10,17,29,37,40,43,57,63,64-decaoxaundecacyclo[39.12.5.414,28.111,15.138,42.03,8.019,24.030,35.045,50.051,55.025,61]tetrahexaconta-1(53),3,5,7,19,21,23,25,27,30,32,34,45,47,49,51,54,60-octadecaen-21-yl]oxy]-3,4,5-trihydroxybenzoate

C109H76O70 — CID 162808035

About [3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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-[[4,5,6,22,23,26,27,31,32,33,39,47,48,49,52,53-hexadecahydroxy-9,18,36,44,56,62-hexaoxo-12,13,59-tris[(3,4,5-trihydroxybenzoyl)oxy]-2,10,17,29,37,40,43,57,63,64-decaoxaundecacyclo[39.12.5.414,28.111,15.138,42.03,8.019,24.030,35.045,50.051,55.025,61]tetrahexaconta-1(53),3,5,7,19,21,23,25,27,30,32,34,45,47,49,51,54,60-octadecaen-21-yl]oxy]-3,4,5-trihydroxybenzoate

[3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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-[[4,5,6,22,23,26,27,31,32,33,39,47,48,49,52,53-hexadecahydroxy-9,18,36,44,56,62-hexaoxo-12,13,59-tris[(3,4,5-trihydroxybenzoyl)oxy]-2,10,17,29,37,40,43,57,63,64-decaoxaundecacyclo[39.12.5.414,28.111,15.138,42.03,8.019,24.030,35.045,50.051,55.025,61]tetrahexaconta-1(53),3,5,7,19,21,23,25,27,30,32,34,45,47,49,51,54,60-octadecaen-21-yl]oxy]-3,4,5-trihydroxybenzoate (PubChem CID 162808035) has the molecular formula C109H76O70 and a molecular weight of 2505.74 g/mol. Its IUPAC name is [3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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-[[4,5,6,22,23,26,27,31,32,33,39,47,48,49,52,53-hexadecahydroxy-9,18,36,44,56,62-hexaoxo-12,13,59-tris[(3,4,5-trihydroxybenzoyl)oxy]-2,10,17,29,37,40,43,57,63,64-decaoxaundecacyclo[39.12.5.414,28.111,15.138,42.03,8.019,24.030,35.045,50.051,55.025,61]tetrahexaconta-1(53),3,5,7,19,21,23,25,27,30,32,34,45,47,49,51,54,60-octadecaen-21-yl]oxy]-3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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-[[4,5,6,22,23,26,27,31,32,33,39,47,48,49,52,53-hexadecahydroxy-9,18,36,44,56,62-hexaoxo-12,13,59-tris[(3,4,5-trihydroxybenzoyl)oxy]-2,10,17,29,37,40,43,57,63,64-decaoxaundecacyclo[39.12.5.414,28.111,15.138,42.03,8.019,24.030,35.045,50.051,55.025,61]tetrahexaconta-1(53),3,5,7,19,21,23,25,27,30,32,34,45,47,49,51,54,60-octadecaen-21-yl]oxy]-3,4,5-trihydroxybenzoate
• PubChem CID: 162808035
• Molecular Formula: C109H76O70
• Molecular Weight: 2505.74 g/mol
• Exact Mass: 2504.24
• IUPAC Name: [3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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-[[4,5,6,22,23,26,27,31,32,33,39,47,48,49,52,53-hexadecahydroxy-9,18,36,44,56,62-hexaoxo-12,13,59-tris[(3,4,5-trihydroxybenzoyl)oxy]-2,10,17,29,37,40,43,57,63,64-decaoxaundecacyclo[39.12.5.414,28.111,15.138,42.03,8.019,24.030,35.045,50.051,55.025,61]tetrahexaconta-1(53),3,5,7,19,21,23,25,27,30,32,34,45,47,49,51,54,60-octadecaen-21-yl]oxy]-3,4,5-trihydroxybenzoate
• SMILES: O=C(OC1C2OC(=O)c3cc(O)c(O)c(O)c3Oc3cc4c(c(O)c3O)-c3c(cc(O)c(O)c3O)C(=O)OC3C(COC4=O)OC(O)C(OC(=O)c4cc(O)c(O)c(O)c4Oc4cc5c(c(O)c4O)-c4c(cc(Oc6c(C(=O)OC7C(O)OC8COC(=O)c9cc(O)c(O)c(O)c9-c9c(cc(O)c(O)c9O)C(=O)OC8C7OC(=O)c7cc(O)c(O)c(O)c7)cc(O)c(O)c6O)c(O)c4O)C(=O)OCC(O2)C(OC5=O)C1OC(=O)c1cc(O)c(O)c(O)c1)C3OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C109H76O70/c110-34-1-21(2-35(111)60(34)124)94(146)173-88-85-51(18-161-98(150)25-9-42(118)64(128)73(137)54(25)55-26(101(153)170-85)10-43(119)65(129)74(55)138)167-107(159)91(88)176-104(156)31-12-45(121)67(131)79(143)82(31)164-48-16-29-58(77(141)71(48)135)59-30-17-50(72(136)78(59)142)166-83-32(13-46(122)68(132)80(83)144)105(157)177-92-89(174-95(147)22-3-36(112)61(125)37(113)4-22)86-52(168-108(92)160)19-162-99(151)28-15-49(70(134)76(140)57(28)56-27(102(154)171-86)11-44(120)66(130)75(56)139)165-84-33(14-47(123)69(133)81(84)145)106(158)179-109-93(178-97(149)24-7-40(116)63(127)41(117)8-24)90(87(172-103(30)155)53(169-109)20-163-100(29)152)175-96(148)23-5-38(114)62(126)39(115)6-23/h1-17,51-53,85-93,107-145,159-160H,18-20H2
• InChIKey: CPKUSEPCIIFRNM-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 1166.02 Ų
• H-Bond Donors: 38
• H-Bond Acceptors: 70
• Rotatable Bonds: 12
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2505.74
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	38
H-Bond Acceptors ≤ 10	70

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 [3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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-[[4,5,6,22,23,26,27,31,32,33,39,47,48,49,52,53-hexadecahydroxy-9,18,36,44,56,62-hexaoxo-12,13,59-tris[(3,4,5-trihydroxybenzoyl)oxy]-2,10,17,29,37,40,43,57,63,64-decaoxaundecacyclo[39.12.5.414,28.111,15.138,42.03,8.019,24.030,35.045,50.051,55.025,61]tetrahexaconta-1(53),3,5,7,19,21,23,25,27,30,32,34,45,47,49,51,54,60-octadecaen-21-yl]oxy]-3,4,5-trihydroxybenzoate?

The IUPAC name of [3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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-[[4,5,6,22,23,26,27,31,32,33,39,47,48,49,52,53-hexadecahydroxy-9,18,36,44,56,62-hexaoxo-12,13,59-tris[(3,4,5-trihydroxybenzoyl)oxy]-2,10,17,29,37,40,43,57,63,64-decaoxaundecacyclo[39.12.5.414,28.111,15.138,42.03,8.019,24.030,35.045,50.051,55.025,61]tetrahexaconta-1(53),3,5,7,19,21,23,25,27,30,32,34,45,47,49,51,54,60-octadecaen-21-yl]oxy]-3,4,5-trihydroxybenzoate (CID 162808035) is [3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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-[[4,5,6,22,23,26,27,31,32,33,39,47,48,49,52,53-hexadecahydroxy-9,18,36,44,56,62-hexaoxo-12,13,59-tris[(3,4,5-trihydroxybenzoyl)oxy]-2,10,17,29,37,40,43,57,63,64-decaoxaundecacyclo[39.12.5.414,28.111,15.138,42.03,8.019,24.030,35.045,50.051,55.025,61]tetrahexaconta-1(53),3,5,7,19,21,23,25,27,30,32,34,45,47,49,51,54,60-octadecaen-21-yl]oxy]-3,4,5-trihydroxybenzoate.

What is the SMILES notation for [3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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-[[4,5,6,22,23,26,27,31,32,33,39,47,48,49,52,53-hexadecahydroxy-9,18,36,44,56,62-hexaoxo-12,13,59-tris[(3,4,5-trihydroxybenzoyl)oxy]-2,10,17,29,37,40,43,57,63,64-decaoxaundecacyclo[39.12.5.414,28.111,15.138,42.03,8.019,24.030,35.045,50.051,55.025,61]tetrahexaconta-1(53),3,5,7,19,21,23,25,27,30,32,34,45,47,49,51,54,60-octadecaen-21-yl]oxy]-3,4,5-trihydroxybenzoate?

The canonical SMILES for [3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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-[[4,5,6,22,23,26,27,31,32,33,39,47,48,49,52,53-hexadecahydroxy-9,18,36,44,56,62-hexaoxo-12,13,59-tris[(3,4,5-trihydroxybenzoyl)oxy]-2,10,17,29,37,40,43,57,63,64-decaoxaundecacyclo[39.12.5.414,28.111,15.138,42.03,8.019,24.030,35.045,50.051,55.025,61]tetrahexaconta-1(53),3,5,7,19,21,23,25,27,30,32,34,45,47,49,51,54,60-octadecaen-21-yl]oxy]-3,4,5-trihydroxybenzoate is O=C(OC1C2OC(=O)c3cc(O)c(O)c(O)c3Oc3cc4c(c(O)c3O)-c3c(cc(O)c(O)c3O)C(=O)OC3C(COC4=O)OC(O)C(OC(=O)c4cc(O)c(O)c(O)c4Oc4cc5c(c(O)c4O)-c4c(cc(Oc6c(C(=O)OC7C(O)OC8COC(=O)c9cc(O)c(O)c(O)c9-c9c(cc(O)c(O)c9O)C(=O)OC8C7OC(=O)c7cc(O)c(O)c(O)c7)cc(O)c(O)c6O)c(O)c4O)C(=O)OCC(O2)C(OC5=O)C1OC(=O)c1cc(O)c(O)c(O)c1)C3OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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-[[4,5,6,22,23,26,27,31,32,33,39,47,48,49,52,53-hexadecahydroxy-9,18,36,44,56,62-hexaoxo-12,13,59-tris[(3,4,5-trihydroxybenzoyl)oxy]-2,10,17,29,37,40,43,57,63,64-decaoxaundecacyclo[39.12.5.414,28.111,15.138,42.03,8.019,24.030,35.045,50.051,55.025,61]tetrahexaconta-1(53),3,5,7,19,21,23,25,27,30,32,34,45,47,49,51,54,60-octadecaen-21-yl]oxy]-3,4,5-trihydroxybenzoate?

The InChIKey is CPKUSEPCIIFRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C109H76O70/c110-34-1-21(2-35(111)60(34)124)94(146)173-88-85-51(18-161-98(150)25-9-42(118)64(128)73(137)54(25)55-26(101(153)170-85)10-43(119)65(129)74(55)138)167-107(159)91(88)176-104(156)31-12-45(121)67(131)79(143)82(31)164-48-16-29-58(77(141)71(48)135)59-30-17-50(72(136)78(59)142)166-83-32(13-46(122)68(132)80(83)144)105(157)177-92-89(174-95(147)22-3-36(112)61(125)37(113)4-22)86-52(168-108(92)160)19-162-99(151)28-15-49(70(134)76(140)57(28)56-27(102(154)171-86)11-44(120)66(130)75(56)139)165-84-33(14-47(123)69(133)81(84)145)106(158)179-109-93(178-97(149)24-7-40(116)63(127)41(117)8-24)90(87(172-103(30)155)53(169-109)20-163-100(29)152)175-96(148)23-5-38(114)62(126)39(115)6-23/h1-17,51-53,85-93,107-145,159-160H,18-20H2.

What are the key properties of [3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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-[[4,5,6,22,23,26,27,31,32,33,39,47,48,49,52,53-hexadecahydroxy-9,18,36,44,56,62-hexaoxo-12,13,59-tris[(3,4,5-trihydroxybenzoyl)oxy]-2,10,17,29,37,40,43,57,63,64-decaoxaundecacyclo[39.12.5.414,28.111,15.138,42.03,8.019,24.030,35.045,50.051,55.025,61]tetrahexaconta-1(53),3,5,7,19,21,23,25,27,30,32,34,45,47,49,51,54,60-octadecaen-21-yl]oxy]-3,4,5-trihydroxybenzoate?

[3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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-[[4,5,6,22,23,26,27,31,32,33,39,47,48,49,52,53-hexadecahydroxy-9,18,36,44,56,62-hexaoxo-12,13,59-tris[(3,4,5-trihydroxybenzoyl)oxy]-2,10,17,29,37,40,43,57,63,64-decaoxaundecacyclo[39.12.5.414,28.111,15.138,42.03,8.019,24.030,35.045,50.051,55.025,61]tetrahexaconta-1(53),3,5,7,19,21,23,25,27,30,32,34,45,47,49,51,54,60-octadecaen-21-yl]oxy]-3,4,5-trihydroxybenzoate has a molecular weight of 2505.74 g/mol, XLogP of 4.24, 12 rotatable bonds, 38 hydrogen bond donors, and 70 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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-[[4,5,6,22,23,26,27,31,32,33,39,47,48,49,52,53-hexadecahydroxy-9,18,36,44,56,62-hexaoxo-12,13,59-tris[(3,4,5-trihydroxybenzoyl)oxy]-2,10,17,29,37,40,43,57,63,64-decaoxaundecacyclo[39.12.5.414,28.111,15.138,42.03,8.019,24.030,35.045,50.051,55.025,61]tetrahexaconta-1(53),3,5,7,19,21,23,25,27,30,32,34,45,47,49,51,54,60-octadecaen-21-yl]oxy]-3,4,5-trihydroxybenzoate is sourced from PubChem (CID 162808035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).