[(1R,19R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[5-[[(2S,3S,10R,11S,12R,13R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),4,6,19,21-pentaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate

C82H58O52 — CID 89326681

About [(1R,19R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[5-[[(2S,3S,10R,11S,12R,13R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),4,6,19,21-pentaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate

[(1R,19R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[5-[[(2S,3S,10R,11S,12R,13R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),4,6,19,21-pentaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate (PubChem CID 89326681) has the molecular formula C82H58O52 and a molecular weight of 1875.31 g/mol. Its IUPAC name is [(1R,19R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[5-[[(2S,3S,10R,11S,12R,13R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),4,6,19,21-pentaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(1R,19R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[5-[[(2S,3S,10R,11S,12R,13R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),4,6,19,21-pentaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
• PubChem CID: 89326681
• Molecular Formula: C82H58O52
• Molecular Weight: 1875.31 g/mol
• Exact Mass: 1874.19
• IUPAC Name: [(1R,19R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[5-[[(2S,3S,10R,11S,12R,13R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),4,6,19,21-pentaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
• SMILES: O=C1O[C@@H]2C(COC(=O)c3cc(O)c(O)c(O)c3[C@H]3C1=CC(O)=C(O)[C@H]3O)O[C@H](OC(=O)c1cc(O)c(O)c(Oc3c(C(=O)OC4O[C@@H]5COC(=O)c6cc(O)c(O)c(O)c6-c6c(cc(O)c(O)c6O)C(=O)O[C@H]5C5OC(=O)c6cc(O)c(O)c(O)c6-c6c(cc(O)c(O)c6O)C(=O)O[C@@H]45)cc(O)c(O)c3O)c1)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@H]2OC(=O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C82H58O52/c83-26-1-16(2-27(84)47(26)95)71(112)129-67-65-39(14-122-74(115)19-7-31(88)50(98)57(105)41(19)43-21(76(117)127-65)9-33(90)52(100)59(43)107)125-81(69(67)131-72(113)17-3-28(85)48(96)29(86)4-17)133-73(114)18-5-30(87)49(97)38(6-18)124-64-25(13-37(94)56(104)63(64)111)80(121)134-82-70-68(130-78(119)23-11-35(92)54(102)61(109)45(23)46-24(79(120)132-70)12-36(93)55(103)62(46)110)66-40(126-82)15-123-75(116)20-8-32(89)51(99)58(106)42(20)44-22(77(118)128-66)10-34(91)53(101)60(44)108/h1-13,39-40,43,59,65-70,81-111H,14-15H2/t39?,40-,43-,59+,65-,66-,67+,68?,69-,70-,81-,82?/m1/s1
• InChIKey: AERJLKGMSKIGQJ-YABXMZIESA-N
• XLogP: 3.03
• TPSA: 877.36 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 52
• Rotatable Bonds: 10
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1875.31
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	52

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 [(1R,19R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[5-[[(2S,3S,10R,11S,12R,13R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),4,6,19,21-pentaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate?

The IUPAC name of [(1R,19R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[5-[[(2S,3S,10R,11S,12R,13R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),4,6,19,21-pentaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate (CID 89326681) is [(1R,19R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[5-[[(2S,3S,10R,11S,12R,13R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),4,6,19,21-pentaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(1R,19R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[5-[[(2S,3S,10R,11S,12R,13R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),4,6,19,21-pentaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate?

The canonical SMILES for [(1R,19R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[5-[[(2S,3S,10R,11S,12R,13R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),4,6,19,21-pentaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate is O=C1O[C@@H]2C(COC(=O)c3cc(O)c(O)c(O)c3[C@H]3C1=CC(O)=C(O)[C@H]3O)O[C@H](OC(=O)c1cc(O)c(O)c(Oc3c(C(=O)OC4O[C@@H]5COC(=O)c6cc(O)c(O)c(O)c6-c6c(cc(O)c(O)c6O)C(=O)O[C@H]5C5OC(=O)c6cc(O)c(O)c(O)c6-c6c(cc(O)c(O)c6O)C(=O)O[C@@H]45)cc(O)c(O)c3O)c1)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@H]2OC(=O)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(1R,19R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[5-[[(2S,3S,10R,11S,12R,13R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),4,6,19,21-pentaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate?

The InChIKey is AERJLKGMSKIGQJ-YABXMZIESA-N. The full InChI is InChI=1S/C82H58O52/c83-26-1-16(2-27(84)47(26)95)71(112)129-67-65-39(14-122-74(115)19-7-31(88)50(98)57(105)41(19)43-21(76(117)127-65)9-33(90)52(100)59(43)107)125-81(69(67)131-72(113)17-3-28(85)48(96)29(86)4-17)133-73(114)18-5-30(87)49(97)38(6-18)124-64-25(13-37(94)56(104)63(64)111)80(121)134-82-70-68(130-78(119)23-11-35(92)54(102)61(109)45(23)46-24(79(120)132-70)12-36(93)55(103)62(46)110)66-40(126-82)15-123-75(116)20-8-32(89)51(99)58(106)42(20)44-22(77(118)128-66)10-34(91)53(101)60(44)108/h1-13,39-40,43,59,65-70,81-111H,14-15H2/t39?,40-,43-,59+,65-,66-,67+,68?,69-,70-,81-,82?/m1/s1.

What are the key properties of [(1R,19R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[5-[[(2S,3S,10R,11S,12R,13R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),4,6,19,21-pentaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate?

[(1R,19R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[5-[[(2S,3S,10R,11S,12R,13R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),4,6,19,21-pentaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate has a molecular weight of 1875.31 g/mol, XLogP of 3.03, 10 rotatable bonds, 29 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,19R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[5-[[(2S,3S,10R,11S,12R,13R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),4,6,19,21-pentaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate is sourced from PubChem (CID 89326681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).