[6-(3,4,5-trihydroxybenzoyl)-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,14,15,16,19,20,35,36,40,40-decahydroxy-2,5,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-6,7,10,25,28,31,41-heptaoxaoctacyclo[35.3.1.04,39.08,27.09,30.012,17.018,23.033,38]hentetraconta-3,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]-3,4,5-trihydroxybenzoate

C82H58O53 — CID 163196140

About [6-(3,4,5-trihydroxybenzoyl)-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,14,15,16,19,20,35,36,40,40-decahydroxy-2,5,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-6,7,10,25,28,31,41-heptaoxaoctacyclo[35.3.1.04,39.08,27.09,30.012,17.018,23.033,38]hentetraconta-3,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]-3,4,5-trihydroxybenzoate

[6-(3,4,5-trihydroxybenzoyl)-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,14,15,16,19,20,35,36,40,40-decahydroxy-2,5,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-6,7,10,25,28,31,41-heptaoxaoctacyclo[35.3.1.04,39.08,27.09,30.012,17.018,23.033,38]hentetraconta-3,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]-3,4,5-trihydroxybenzoate (PubChem CID 163196140) has the molecular formula C82H58O53 and a molecular weight of 1891.31 g/mol. Its IUPAC name is [6-(3,4,5-trihydroxybenzoyl)-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,14,15,16,19,20,35,36,40,40-decahydroxy-2,5,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-6,7,10,25,28,31,41-heptaoxaoctacyclo[35.3.1.04,39.08,27.09,30.012,17.018,23.033,38]hentetraconta-3,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]-3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [6-(3,4,5-trihydroxybenzoyl)-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,14,15,16,19,20,35,36,40,40-decahydroxy-2,5,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-6,7,10,25,28,31,41-heptaoxaoctacyclo[35.3.1.04,39.08,27.09,30.012,17.018,23.033,38]hentetraconta-3,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]-3,4,5-trihydroxybenzoate
• PubChem CID: 163196140
• Molecular Formula: C82H58O53
• Molecular Weight: 1891.31 g/mol
• Exact Mass: 1890.18
• IUPAC Name: [6-(3,4,5-trihydroxybenzoyl)-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,14,15,16,19,20,35,36,40,40-decahydroxy-2,5,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-6,7,10,25,28,31,41-heptaoxaoctacyclo[35.3.1.04,39.08,27.09,30.012,17.018,23.033,38]hentetraconta-3,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]-3,4,5-trihydroxybenzoate
• SMILES: O=C1OOC2C3COC(=O)c4cc(Oc5c(C(=O)OC6C(COC(=O)c7cc(O)c(O)c(O)c7)OC(C(=O)c7cc(O)c(O)c(O)c7)C(OC(=O)c7cc(O)c(O)c(O)c7)C6OC(=O)c6cc(O)c(O)c(O)c6)cc(O)c(O)c5O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c4c2C2C1=CC(=O)C(O)(O4)C2(O)O)C(OC(=O)c1cc(O)c(O)c(O)c1)O3
• InChI: InChI=1S/C82H58O53/c83-28-1-18(2-29(84)50(28)98)49(97)66-69(129-73(112)21-7-34(89)53(101)35(90)8-21)67(128-72(111)20-5-32(87)52(100)33(88)6-20)63(42(125-66)16-122-71(110)19-3-30(85)51(99)31(86)4-19)127-78(117)27-13-39(94)56(104)61(109)62(27)124-41-14-25-46(60(108)58(41)106)45-23(11-38(93)55(103)59(45)107)76(115)130-68-64-43(17-123-75(25)114)126-80(132-74(113)22-9-36(91)54(102)37(92)10-22)70(68)131-77(116)24-12-40(95)57(105)65-47(24)48-26(79(118)135-134-64)15-44(96)82(121,133-65)81(48,119)120/h1-15,42-43,48,63-64,66-70,80,83-95,98-109,119-121H,16-17H2
• InChIKey: CNOJXUXBFMYAFT-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 883.43 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 53
• Rotatable Bonds: 15
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1891.31
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	53

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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(3,4,5-trihydroxybenzoyl)-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,14,15,16,19,20,35,36,40,40-decahydroxy-2,5,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-6,7,10,25,28,31,41-heptaoxaoctacyclo[35.3.1.04,39.08,27.09,30.012,17.018,23.033,38]hentetraconta-3,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]-3,4,5-trihydroxybenzoate?

The IUPAC name of [6-(3,4,5-trihydroxybenzoyl)-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,14,15,16,19,20,35,36,40,40-decahydroxy-2,5,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-6,7,10,25,28,31,41-heptaoxaoctacyclo[35.3.1.04,39.08,27.09,30.012,17.018,23.033,38]hentetraconta-3,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]-3,4,5-trihydroxybenzoate (CID 163196140) is [6-(3,4,5-trihydroxybenzoyl)-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,14,15,16,19,20,35,36,40,40-decahydroxy-2,5,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-6,7,10,25,28,31,41-heptaoxaoctacyclo[35.3.1.04,39.08,27.09,30.012,17.018,23.033,38]hentetraconta-3,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]-3,4,5-trihydroxybenzoate.

What is the SMILES notation for [6-(3,4,5-trihydroxybenzoyl)-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,14,15,16,19,20,35,36,40,40-decahydroxy-2,5,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-6,7,10,25,28,31,41-heptaoxaoctacyclo[35.3.1.04,39.08,27.09,30.012,17.018,23.033,38]hentetraconta-3,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]-3,4,5-trihydroxybenzoate?

The canonical SMILES for [6-(3,4,5-trihydroxybenzoyl)-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,14,15,16,19,20,35,36,40,40-decahydroxy-2,5,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-6,7,10,25,28,31,41-heptaoxaoctacyclo[35.3.1.04,39.08,27.09,30.012,17.018,23.033,38]hentetraconta-3,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]-3,4,5-trihydroxybenzoate is O=C1OOC2C3COC(=O)c4cc(Oc5c(C(=O)OC6C(COC(=O)c7cc(O)c(O)c(O)c7)OC(C(=O)c7cc(O)c(O)c(O)c7)C(OC(=O)c7cc(O)c(O)c(O)c7)C6OC(=O)c6cc(O)c(O)c(O)c6)cc(O)c(O)c5O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c4c2C2C1=CC(=O)C(O)(O4)C2(O)O)C(OC(=O)c1cc(O)c(O)c(O)c1)O3.

What is the InChIKey of [6-(3,4,5-trihydroxybenzoyl)-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,14,15,16,19,20,35,36,40,40-decahydroxy-2,5,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-6,7,10,25,28,31,41-heptaoxaoctacyclo[35.3.1.04,39.08,27.09,30.012,17.018,23.033,38]hentetraconta-3,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]-3,4,5-trihydroxybenzoate?

The InChIKey is CNOJXUXBFMYAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H58O53/c83-28-1-18(2-29(84)50(28)98)49(97)66-69(129-73(112)21-7-34(89)53(101)35(90)8-21)67(128-72(111)20-5-32(87)52(100)33(88)6-20)63(42(125-66)16-122-71(110)19-3-30(85)51(99)31(86)4-19)127-78(117)27-13-39(94)56(104)61(109)62(27)124-41-14-25-46(60(108)58(41)106)45-23(11-38(93)55(103)59(45)107)76(115)130-68-64-43(17-123-75(25)114)126-80(132-74(113)22-9-36(91)54(102)37(92)10-22)70(68)131-77(116)24-12-40(95)57(105)65-47(24)48-26(79(118)135-134-64)15-44(96)82(121,133-65)81(48,119)120/h1-15,42-43,48,63-64,66-70,80,83-95,98-109,119-121H,16-17H2.

What are the key properties of [6-(3,4,5-trihydroxybenzoyl)-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,14,15,16,19,20,35,36,40,40-decahydroxy-2,5,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-6,7,10,25,28,31,41-heptaoxaoctacyclo[35.3.1.04,39.08,27.09,30.012,17.018,23.033,38]hentetraconta-3,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]-3,4,5-trihydroxybenzoate?

[6-(3,4,5-trihydroxybenzoyl)-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,14,15,16,19,20,35,36,40,40-decahydroxy-2,5,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-6,7,10,25,28,31,41-heptaoxaoctacyclo[35.3.1.04,39.08,27.09,30.012,17.018,23.033,38]hentetraconta-3,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]-3,4,5-trihydroxybenzoate has a molecular weight of 1891.31 g/mol, XLogP of 0.98, 15 rotatable bonds, 28 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3,4,5-trihydroxybenzoyl)-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,14,15,16,19,20,35,36,40,40-decahydroxy-2,5,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-6,7,10,25,28,31,41-heptaoxaoctacyclo[35.3.1.04,39.08,27.09,30.012,17.018,23.033,38]hentetraconta-3,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]-3,4,5-trihydroxybenzoate is sourced from PubChem (CID 163196140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).