[2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,16,18,21,22,23,34,35,39,39-decahydroxy-2,5,13,26,31-pentaoxo-8-(3,4,5-trihydroxybenzoyl)oxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-17-yl]oxy]-3,4,5-trihydroxybenzoate

C82H58O53 — CID 177407930

About [2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,16,18,21,22,23,34,35,39,39-decahydroxy-2,5,13,26,31-pentaoxo-8-(3,4,5-trihydroxybenzoyl)oxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-17-yl]oxy]-3,4,5-trihydroxybenzoate

[2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,16,18,21,22,23,34,35,39,39-decahydroxy-2,5,13,26,31-pentaoxo-8-(3,4,5-trihydroxybenzoyl)oxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-17-yl]oxy]-3,4,5-trihydroxybenzoate (PubChem CID 177407930) has the molecular formula C82H58O53 and a molecular weight of 1891.31 g/mol. Its IUPAC name is [2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,16,18,21,22,23,34,35,39,39-decahydroxy-2,5,13,26,31-pentaoxo-8-(3,4,5-trihydroxybenzoyl)oxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-17-yl]oxy]-3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,16,18,21,22,23,34,35,39,39-decahydroxy-2,5,13,26,31-pentaoxo-8-(3,4,5-trihydroxybenzoyl)oxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-17-yl]oxy]-3,4,5-trihydroxybenzoate
• PubChem CID: 177407930
• Molecular Formula: C82H58O53
• Molecular Weight: 1891.31 g/mol
• Exact Mass: 1890.18
• IUPAC Name: [2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,16,18,21,22,23,34,35,39,39-decahydroxy-2,5,13,26,31-pentaoxo-8-(3,4,5-trihydroxybenzoyl)oxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-17-yl]oxy]-3,4,5-trihydroxybenzoate
• SMILES: O=C1OC2C(OC(=O)c3cc(O)c(O)c(O)c3)OC3COC(=O)c4cc(O)c(Oc5c(C(=O)OC6C(OC(=O)c7cc(O)c(O)c(O)c7)OC(COC(=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)c4-c4c(cc(O)c(O)c4O)C(=O)OC2C3OC(=O)c2cc(O)c(O)c3c2C2C1=CC(=O)C(O)(O3)C2(O)O
• InChI: InChI=1S/C82H58O53/c83-28-1-18(2-29(84)49(28)98)69(109)122-16-42-62(127-70(110)19-3-30(85)50(99)31(86)4-19)65(129-71(111)20-5-32(87)51(100)33(88)6-20)67(79(124-42)133-72(112)21-7-34(89)52(101)35(90)8-21)132-78(118)27-14-39(94)55(104)59(108)60(27)126-61-41(96)13-23-46(58(61)107)45-24(11-38(93)54(103)57(45)106)75(115)130-66-63-43(17-123-74(23)114)125-80(134-73(113)22-9-36(91)53(102)37(92)10-22)68(66)131-77(117)26-15-44(97)82(121)81(119,120)48(26)47-25(76(116)128-63)12-40(95)56(105)64(47)135-82/h1-15,42-43,48,62-63,65-68,79-80,83-96,98-108,119-121H,16-17H2
• InChIKey: APFQUTVOCDUBLX-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'}

Frequently Asked Questions

What is the IUPAC name of [2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,16,18,21,22,23,34,35,39,39-decahydroxy-2,5,13,26,31-pentaoxo-8-(3,4,5-trihydroxybenzoyl)oxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-17-yl]oxy]-3,4,5-trihydroxybenzoate?

The IUPAC name of [2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,16,18,21,22,23,34,35,39,39-decahydroxy-2,5,13,26,31-pentaoxo-8-(3,4,5-trihydroxybenzoyl)oxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-17-yl]oxy]-3,4,5-trihydroxybenzoate (CID 177407930) is [2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,16,18,21,22,23,34,35,39,39-decahydroxy-2,5,13,26,31-pentaoxo-8-(3,4,5-trihydroxybenzoyl)oxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-17-yl]oxy]-3,4,5-trihydroxybenzoate.

What is the SMILES notation for [2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,16,18,21,22,23,34,35,39,39-decahydroxy-2,5,13,26,31-pentaoxo-8-(3,4,5-trihydroxybenzoyl)oxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-17-yl]oxy]-3,4,5-trihydroxybenzoate?

The canonical SMILES for [2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,16,18,21,22,23,34,35,39,39-decahydroxy-2,5,13,26,31-pentaoxo-8-(3,4,5-trihydroxybenzoyl)oxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-17-yl]oxy]-3,4,5-trihydroxybenzoate is O=C1OC2C(OC(=O)c3cc(O)c(O)c(O)c3)OC3COC(=O)c4cc(O)c(Oc5c(C(=O)OC6C(OC(=O)c7cc(O)c(O)c(O)c7)OC(COC(=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)c4-c4c(cc(O)c(O)c4O)C(=O)OC2C3OC(=O)c2cc(O)c(O)c3c2C2C1=CC(=O)C(O)(O3)C2(O)O.

What is the InChIKey of [2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,16,18,21,22,23,34,35,39,39-decahydroxy-2,5,13,26,31-pentaoxo-8-(3,4,5-trihydroxybenzoyl)oxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-17-yl]oxy]-3,4,5-trihydroxybenzoate?

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

What are the key properties of [2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,16,18,21,22,23,34,35,39,39-decahydroxy-2,5,13,26,31-pentaoxo-8-(3,4,5-trihydroxybenzoyl)oxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-17-yl]oxy]-3,4,5-trihydroxybenzoate?

[2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,16,18,21,22,23,34,35,39,39-decahydroxy-2,5,13,26,31-pentaoxo-8-(3,4,5-trihydroxybenzoyl)oxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-17-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 [2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,16,18,21,22,23,34,35,39,39-decahydroxy-2,5,13,26,31-pentaoxo-8-(3,4,5-trihydroxybenzoyl)oxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-17-yl]oxy]-3,4,5-trihydroxybenzoate is sourced from PubChem (CID 177407930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).