[2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 5-[[1,2,2,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-14-yl]oxy]-2,3,4-trihydroxybenzoate

C82H58O53 — CID 163035907

About [2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 5-[[1,2,2,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-14-yl]oxy]-2,3,4-trihydroxybenzoate

[2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 5-[[1,2,2,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-14-yl]oxy]-2,3,4-trihydroxybenzoate (PubChem CID 163035907) 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] 5-[[1,2,2,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-14-yl]oxy]-2,3,4-trihydroxybenzoate.

Molecular Properties

• Compound Name: [2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 5-[[1,2,2,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-14-yl]oxy]-2,3,4-trihydroxybenzoate
• PubChem CID: 163035907
• 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] 5-[[1,2,2,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-14-yl]oxy]-2,3,4-trihydroxybenzoate
• SMILES: O=C1OC2C3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(Oc5cc(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)c(O)c(O)c5O)c(O)c4O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c4c2C2C1=CC(=O)C(O)(O)C2(O)O4)C(OC(=O)c1cc(O)c(O)c(O)c1)O3
• InChI: InChI=1S/C82H58O53/c83-28-1-18(2-29(84)50(28)97)69(109)122-16-42-62(127-70(110)19-3-30(85)51(98)31(86)4-19)65(129-71(111)20-5-32(87)52(99)33(88)6-20)67(79(125-42)133-72(112)21-7-34(89)53(100)35(90)8-21)132-78(118)27-14-41(58(105)61(108)49(27)96)124-40-13-25-46(60(107)57(40)104)45-23(11-38(93)55(102)59(45)106)74(114)123-17-43-63-66(130-76(25)116)68(80(126-43)134-73(113)22-9-36(91)54(101)37(92)10-22)131-75(115)24-12-39(94)56(103)64-47(24)48-26(77(117)128-63)15-44(95)81(119,120)82(48,121)135-64/h1-15,42-43,48,62-63,65-68,79-80,83-94,96-108,119-121H,16-17H2
• InChIKey: LKBLMXZXLQWCKR-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] 5-[[1,2,2,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-14-yl]oxy]-2,3,4-trihydroxybenzoate?

The IUPAC name of [2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 5-[[1,2,2,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-14-yl]oxy]-2,3,4-trihydroxybenzoate (CID 163035907) is [2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 5-[[1,2,2,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-14-yl]oxy]-2,3,4-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] 5-[[1,2,2,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-14-yl]oxy]-2,3,4-trihydroxybenzoate?

The canonical SMILES for [2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 5-[[1,2,2,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-14-yl]oxy]-2,3,4-trihydroxybenzoate is O=C1OC2C3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(Oc5cc(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)c(O)c(O)c5O)c(O)c4O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c4c2C2C1=CC(=O)C(O)(O)C2(O)O4)C(OC(=O)c1cc(O)c(O)c(O)c1)O3.

What is the InChIKey of [2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 5-[[1,2,2,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-14-yl]oxy]-2,3,4-trihydroxybenzoate?

The InChIKey is LKBLMXZXLQWCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H58O53/c83-28-1-18(2-29(84)50(28)97)69(109)122-16-42-62(127-70(110)19-3-30(85)51(98)31(86)4-19)65(129-71(111)20-5-32(87)52(99)33(88)6-20)67(79(125-42)133-72(112)21-7-34(89)53(100)35(90)8-21)132-78(118)27-14-41(58(105)61(108)49(27)96)124-40-13-25-46(60(107)57(40)104)45-23(11-38(93)55(102)59(45)106)74(114)123-17-43-63-66(130-76(25)116)68(80(126-43)134-73(113)22-9-36(91)54(101)37(92)10-22)131-75(115)24-12-39(94)56(103)64-47(24)48-26(77(117)128-63)15-44(95)81(119,120)82(48,121)135-64/h1-15,42-43,48,62-63,65-68,79-80,83-94,96-108,119-121H,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] 5-[[1,2,2,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-14-yl]oxy]-2,3,4-trihydroxybenzoate?

[2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 5-[[1,2,2,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-14-yl]oxy]-2,3,4-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] 5-[[1,2,2,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-14-yl]oxy]-2,3,4-trihydroxybenzoate is sourced from PubChem (CID 163035907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).