[2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[31-(1,1-dihydroxy-2-oxobut-3-enyl)-14,15,18,19,20,31,34,35-octahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaen-13-yl]oxy]-3,4,5-trihydroxybenzoate

C83H62O53 — CID 163040510

About [2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[31-(1,1-dihydroxy-2-oxobut-3-enyl)-14,15,18,19,20,31,34,35-octahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaen-13-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-[[31-(1,1-dihydroxy-2-oxobut-3-enyl)-14,15,18,19,20,31,34,35-octahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaen-13-yl]oxy]-3,4,5-trihydroxybenzoate (PubChem CID 163040510) has the molecular formula C83H62O53 and a molecular weight of 1907.36 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-[[31-(1,1-dihydroxy-2-oxobut-3-enyl)-14,15,18,19,20,31,34,35-octahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaen-13-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-[[31-(1,1-dihydroxy-2-oxobut-3-enyl)-14,15,18,19,20,31,34,35-octahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaen-13-yl]oxy]-3,4,5-trihydroxybenzoate
• PubChem CID: 163040510
• Molecular Formula: C83H62O53
• Molecular Weight: 1907.36 g/mol
• Exact Mass: 1906.22
• IUPAC Name: [2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[31-(1,1-dihydroxy-2-oxobut-3-enyl)-14,15,18,19,20,31,34,35-octahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaen-13-yl]oxy]-3,4,5-trihydroxybenzoate
• SMILES: C=CC(=O)C(O)(O)C1(O)Oc2c(O)c(O)cc3c2C1CC(=O)OC1C2COC(=O)c4cc(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)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC1C(OC3=O)C(OC(=O)c1cc(O)c(O)c(O)c1)O2
• InChI: InChI=1S/C83H62O53/c1-2-46(97)82(120,121)83(122)29-17-47(98)128-64-44-19-124-76(116)27-16-43(59(107)61(109)50(27)49-26(14-40(94)56(104)60(49)108)78(118)131-67(64)69(132-77(117)25-13-42(96)58(106)66(136-83)48(25)29)80(126-44)134-74(114)23-9-36(90)54(102)37(91)10-23)125-63-28(15-41(95)57(105)62(63)110)79(119)133-70-68(130-73(113)22-7-34(88)53(101)35(89)8-22)65(129-72(112)21-5-32(86)52(100)33(87)6-21)45(18-123-71(111)20-3-30(84)51(99)31(85)4-20)127-81(70)135-75(115)24-11-38(92)55(103)39(93)12-24/h2-16,29,44-45,64-65,67-70,80-81,84-96,99-110,120-122H,1,17-19H2
• InChIKey: FTNAKGQDYHTLFM-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 883.43 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 53
• Rotatable Bonds: 18
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1907.36
LogP ≤ 5	1.62
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': 'Michael_acceptor_1', '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-[[31-(1,1-dihydroxy-2-oxobut-3-enyl)-14,15,18,19,20,31,34,35-octahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaen-13-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-[[31-(1,1-dihydroxy-2-oxobut-3-enyl)-14,15,18,19,20,31,34,35-octahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaen-13-yl]oxy]-3,4,5-trihydroxybenzoate (CID 163040510) is [2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[31-(1,1-dihydroxy-2-oxobut-3-enyl)-14,15,18,19,20,31,34,35-octahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaen-13-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-[[31-(1,1-dihydroxy-2-oxobut-3-enyl)-14,15,18,19,20,31,34,35-octahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaen-13-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-[[31-(1,1-dihydroxy-2-oxobut-3-enyl)-14,15,18,19,20,31,34,35-octahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaen-13-yl]oxy]-3,4,5-trihydroxybenzoate is C=CC(=O)C(O)(O)C1(O)Oc2c(O)c(O)cc3c2C1CC(=O)OC1C2COC(=O)c4cc(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)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC1C(OC3=O)C(OC(=O)c1cc(O)c(O)c(O)c1)O2.

What is the InChIKey of [2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[31-(1,1-dihydroxy-2-oxobut-3-enyl)-14,15,18,19,20,31,34,35-octahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaen-13-yl]oxy]-3,4,5-trihydroxybenzoate?

The InChIKey is FTNAKGQDYHTLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H62O53/c1-2-46(97)82(120,121)83(122)29-17-47(98)128-64-44-19-124-76(116)27-16-43(59(107)61(109)50(27)49-26(14-40(94)56(104)60(49)108)78(118)131-67(64)69(132-77(117)25-13-42(96)58(106)66(136-83)48(25)29)80(126-44)134-74(114)23-9-36(90)54(102)37(91)10-23)125-63-28(15-41(95)57(105)62(63)110)79(119)133-70-68(130-73(113)22-7-34(88)53(101)35(89)8-22)65(129-72(112)21-5-32(86)52(100)33(87)6-21)45(18-123-71(111)20-3-30(84)51(99)31(85)4-20)127-81(70)135-75(115)24-11-38(92)55(103)39(93)12-24/h2-16,29,44-45,64-65,67-70,80-81,84-96,99-110,120-122H,1,17-19H2.

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-[[31-(1,1-dihydroxy-2-oxobut-3-enyl)-14,15,18,19,20,31,34,35-octahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaen-13-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-[[31-(1,1-dihydroxy-2-oxobut-3-enyl)-14,15,18,19,20,31,34,35-octahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaen-13-yl]oxy]-3,4,5-trihydroxybenzoate has a molecular weight of 1907.36 g/mol, XLogP of 1.62, 18 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-[[31-(1,1-dihydroxy-2-oxobut-3-enyl)-14,15,18,19,20,31,34,35-octahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaen-13-yl]oxy]-3,4,5-trihydroxybenzoate is sourced from PubChem (CID 163040510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).