[2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 2-[[4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate

C88H66O58 — CID 162915008

About [2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 2-[[4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate

[2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 2-[[4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate (PubChem CID 162915008) has the molecular formula C88H66O58 and a molecular weight of 2051.44 g/mol. Its IUPAC name is [2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 2-[[4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 2-[[4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate
• PubChem CID: 162915008
• Molecular Formula: C88H66O58
• Molecular Weight: 2051.44 g/mol
• Exact Mass: 2050.22
• IUPAC Name: [2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 2-[[4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate
• SMILES: O=C(OC1C(O)C(CO)OC(O)C1OC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c3cc(c(O)c1O)Oc1c(cc(O)c(O)c1O)C(=O)OC1C(O)OC4COC(=O)c5cc(c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)OC4C1OC(=O)c1cc(O)c(O)c(O)c1)Oc1c(cc(O)c(O)c1O)C(=O)OC1C(O)OC(COC2=O)C(OC3=O)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C88H66O58/c89-14-40-57(110)70(141-76(118)17-1-27(90)47(100)28(91)2-17)73(86(128)136-40)144-83(125)24-8-34(97)51(104)62(115)65(24)133-38-12-22-45(60(113)55(38)108)46-23-13-39(56(109)61(46)114)135-67-26(10-36(99)53(106)64(67)117)85(127)145-74-71(142-77(119)18-3-29(92)48(101)30(93)4-18)68-41(137-87(74)129)15-131-79(121)21-11-37(54(107)59(112)44(21)43-20(81(123)139-68)7-33(96)50(103)58(43)111)134-66-25(9-35(98)52(105)63(66)116)84(126)146-75-72(143-78(120)19-5-31(94)49(102)32(95)6-19)69(140-82(23)124)42(138-88(75)130)16-132-80(22)122/h1-13,40-42,57,68-75,86-117,128-130H,14-16H2
• InChIKey: KJONXKOVPUCDOU-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 965.74 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 58
• Rotatable Bonds: 11
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2051.44
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	58

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 [2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 2-[[4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate?

The IUPAC name of [2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 2-[[4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate (CID 162915008) is [2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 2-[[4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate.

What is the SMILES notation for [2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 2-[[4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate?

The canonical SMILES for [2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 2-[[4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate is O=C(OC1C(O)C(CO)OC(O)C1OC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c3cc(c(O)c1O)Oc1c(cc(O)c(O)c1O)C(=O)OC1C(O)OC4COC(=O)c5cc(c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)OC4C1OC(=O)c1cc(O)c(O)c(O)c1)Oc1c(cc(O)c(O)c1O)C(=O)OC1C(O)OC(COC2=O)C(OC3=O)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 2-[[4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate?

The InChIKey is KJONXKOVPUCDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H66O58/c89-14-40-57(110)70(141-76(118)17-1-27(90)47(100)28(91)2-17)73(86(128)136-40)144-83(125)24-8-34(97)51(104)62(115)65(24)133-38-12-22-45(60(113)55(38)108)46-23-13-39(56(109)61(46)114)135-67-26(10-36(99)53(106)64(67)117)85(127)145-74-71(142-77(119)18-3-29(92)48(101)30(93)4-18)68-41(137-87(74)129)15-131-79(121)21-11-37(54(107)59(112)44(21)43-20(81(123)139-68)7-33(96)50(103)58(43)111)134-66-25(9-35(98)52(105)63(66)116)84(126)146-75-72(143-78(120)19-5-31(94)49(102)32(95)6-19)69(140-82(23)124)42(138-88(75)130)16-132-80(22)122/h1-13,40-42,57,68-75,86-117,128-130H,14-16H2.

What are the key properties of [2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 2-[[4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate?

[2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 2-[[4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate has a molecular weight of 2051.44 g/mol, XLogP of 1.31, 11 rotatable bonds, 32 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for [2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 2-[[4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate is sourced from PubChem (CID 162915008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).