[(1R,2R,19R,20R,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-[[(10R,11S,12R,13R,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(2,3,4-trihydroxybenzoyl)oxy-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate

C82H56O52 — CID 162858077

About [(1R,2R,19R,20R,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-[[(10R,11S,12R,13R,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(2,3,4-trihydroxybenzoyl)oxy-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate

[(1R,2R,19R,20R,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-[[(10R,11S,12R,13R,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(2,3,4-trihydroxybenzoyl)oxy-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate (PubChem CID 162858077) has the molecular formula C82H56O52 and a molecular weight of 1873.30 g/mol. Its IUPAC name is [(1R,2R,19R,20R,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-[[(10R,11S,12R,13R,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(2,3,4-trihydroxybenzoyl)oxy-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(1R,2R,19R,20R,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-[[(10R,11S,12R,13R,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(2,3,4-trihydroxybenzoyl)oxy-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
• PubChem CID: 162858077
• Molecular Formula: C82H56O52
• Molecular Weight: 1873.30 g/mol
• Exact Mass: 1872.17
• IUPAC Name: [(1R,2R,19R,20R,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-[[(10R,11S,12R,13R,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(2,3,4-trihydroxybenzoyl)oxy-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
• SMILES: O=C(O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1ccc(O)c(O)c1O)c1cc(O)c(O)c(Oc2c(C(=O)O[C@H]3O[C@@H]4COC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)O[C@H]4[C@H]4OC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)O[C@@H]34)cc(O)c(O)c2O)c1
• InChI: InChI=1S/C82H56O52/c83-26-2-1-18(46(94)49(26)97)75(116)131-69-67(129-71(112)16-3-27(84)47(95)28(85)4-16)65-38(14-122-73(114)19-7-30(87)50(98)57(105)40(19)42-21(76(117)127-65)9-32(89)52(100)59(42)107)125-81(69)133-72(113)17-5-29(86)48(96)37(6-17)124-64-25(13-36(93)56(104)63(64)111)80(121)134-82-70-68(130-78(119)23-11-34(91)54(102)61(109)44(23)45-24(79(120)132-70)12-35(92)55(103)62(45)110)66-39(126-82)15-123-74(115)20-8-31(88)51(99)58(106)41(20)43-22(77(118)128-66)10-33(90)53(101)60(43)108/h1-13,38-39,65-70,81-111H,14-15H2/t38-,39-,65-,66-,67+,68-,69-,70-,81-,82-/m1/s1
• InChIKey: BZIGXGRVQSNLNL-OHVUANOYSA-N
• XLogP: 3.71
• 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	1873.30
LogP ≤ 5	3.71
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,2R,19R,20R,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-[[(10R,11S,12R,13R,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(2,3,4-trihydroxybenzoyl)oxy-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate?

The IUPAC name of [(1R,2R,19R,20R,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-[[(10R,11S,12R,13R,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(2,3,4-trihydroxybenzoyl)oxy-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate (CID 162858077) is [(1R,2R,19R,20R,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-[[(10R,11S,12R,13R,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(2,3,4-trihydroxybenzoyl)oxy-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(1R,2R,19R,20R,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-[[(10R,11S,12R,13R,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(2,3,4-trihydroxybenzoyl)oxy-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate?

The canonical SMILES for [(1R,2R,19R,20R,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-[[(10R,11S,12R,13R,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(2,3,4-trihydroxybenzoyl)oxy-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate is O=C(O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1ccc(O)c(O)c1O)c1cc(O)c(O)c(Oc2c(C(=O)O[C@H]3O[C@@H]4COC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)O[C@H]4[C@H]4OC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)O[C@@H]34)cc(O)c(O)c2O)c1.

What is the InChIKey of [(1R,2R,19R,20R,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-[[(10R,11S,12R,13R,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(2,3,4-trihydroxybenzoyl)oxy-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate?

The InChIKey is BZIGXGRVQSNLNL-OHVUANOYSA-N. The full InChI is InChI=1S/C82H56O52/c83-26-2-1-18(46(94)49(26)97)75(116)131-69-67(129-71(112)16-3-27(84)47(95)28(85)4-16)65-38(14-122-73(114)19-7-30(87)50(98)57(105)40(19)42-21(76(117)127-65)9-32(89)52(100)59(42)107)125-81(69)133-72(113)17-5-29(86)48(96)37(6-17)124-64-25(13-36(93)56(104)63(64)111)80(121)134-82-70-68(130-78(119)23-11-34(91)54(102)61(109)44(23)45-24(79(120)132-70)12-35(92)55(103)62(45)110)66-39(126-82)15-123-74(115)20-8-31(88)51(99)58(106)41(20)43-22(77(118)128-66)10-33(90)53(101)60(43)108/h1-13,38-39,65-70,81-111H,14-15H2/t38-,39-,65-,66-,67+,68-,69-,70-,81-,82-/m1/s1.

What are the key properties of [(1R,2R,19R,20R,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-[[(10R,11S,12R,13R,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(2,3,4-trihydroxybenzoyl)oxy-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate?

[(1R,2R,19R,20R,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-[[(10R,11S,12R,13R,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(2,3,4-trihydroxybenzoyl)oxy-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate has a molecular weight of 1873.30 g/mol, XLogP of 3.71, 10 rotatable bonds, 29 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,19R,20R,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-[[(10R,11S,12R,13R,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(2,3,4-trihydroxybenzoyl)oxy-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate is sourced from PubChem (CID 162858077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).