8-O-[(1R,19R,21R,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 1-O-methyl (1R,3aR,8bR)-5,6-dihydroxy-3a-(2-methoxy-2-oxoethyl)-3-oxo-1,8b-dihydrofuro[3,4-b][1]benzofuran-1,8-dicarboxylate

C43H34O28 — CID 71475292

IUPAC8-O-[(1R,19R,21R,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 1-O-methyl (1R,3aR,8bR)-5,6-dihydroxy-3a-(2-methoxy-2-oxoethyl)-3-oxo-1,8b-dihydrofuro[3,4-b][1]benzofuran-1,8-dicarboxylate
SMILESCOC(=O)C[C@@]12Oc3c(O)c(O)cc(C(=O)O[C@H]4[C@@H]5OC(=O)c6cc(O)c(O)c(O)c6-c6c(cc(O)c(O)c6O)C(=O)OC[C@H]4O[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@@H]5O)c3[C@@H]1[C@H](C(=O)OC)OC2=O
InChIInChI=1S/C43H34O28/c1-63-20(49)8-43-24(34(40(61)64-2)69-42(43)62)23-13(7-18(48)28(53)33(23)71-43)39(60)67-32-19-9-65-37(58)11-5-16(46)26(51)29(54)21(11)22-12(6-17(47)27(52)30(22)55)38(59)68-35(32)31(56)41(66-19)70-36(57)10-3-14(44)25(50)15(45)4-10/h3-7,19,24,31-32,34-35,41,44-48,50-56H,8-9H2,1-2H3/t19-,24-,31-,32-,34-,35-,41-,43-/m1/s1
InChIKeyXJAVIPDOVORKLF-NLRROZQWSA-N
MW998.72 g/mol
LogP-0.14
Rot. Bonds7

About 8-O-[(1R,19R,21R,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 1-O-methyl (1R,3aR,8bR)-5,6-dihydroxy-3a-(2-methoxy-2-oxoethyl)-3-oxo-1,8b-dihydrofuro[3,4-b][1]benzofuran-1,8-dicarboxylate

8-O-[(1R,19R,21R,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 1-O-methyl (1R,3aR,8bR)-5,6-dihydroxy-3a-(2-methoxy-2-oxoethyl)-3-oxo-1,8b-dihydrofuro[3,4-b][1]benzofuran-1,8-dicarboxylate (PubChem CID 71475292) has the molecular formula C43H34O28 and a molecular weight of 998.72 g/mol. Its IUPAC name is 8-O-[(1R,19R,21R,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 1-O-methyl (1R,3aR,8bR)-5,6-dihydroxy-3a-(2-methoxy-2-oxoethyl)-3-oxo-1,8b-dihydrofuro[3,4-b][1]benzofuran-1,8-dicarboxylate.

Molecular Properties

Compound Name8-O-[(1R,19R,21R,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 1-O-methyl (1R,3aR,8bR)-5,6-dihydroxy-3a-(2-methoxy-2-oxoethyl)-3-oxo-1,8b-dihydrofuro[3,4-b][1]benzofuran-1,8-dicarboxylate
PubChem CID71475292
Molecular FormulaC43H34O28
Molecular Weight998.72 g/mol
Exact Mass998.12
IUPAC Name8-O-[(1R,19R,21R,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 1-O-methyl (1R,3aR,8bR)-5,6-dihydroxy-3a-(2-methoxy-2-oxoethyl)-3-oxo-1,8b-dihydrofuro[3,4-b][1]benzofuran-1,8-dicarboxylate
SMILESCOC(=O)C[C@@]12Oc3c(O)c(O)cc(C(=O)O[C@H]4[C@@H]5OC(=O)c6cc(O)c(O)c(O)c6-c6c(cc(O)c(O)c6O)C(=O)OC[C@H]4O[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@@H]5O)c3[C@@H]1[C@H](C(=O)OC)OC2=O
InChIInChI=1S/C43H34O28/c1-63-20(49)8-43-24(34(40(61)64-2)69-42(43)62)23-13(7-18(48)28(53)33(23)71-43)39(60)67-32-19-9-65-37(58)11-5-16(46)26(51)29(54)21(11)22-12(6-17(47)27(52)30(22)55)38(59)68-35(32)31(56)41(66-19)70-36(57)10-3-14(44)25(50)15(45)4-10/h3-7,19,24,31-32,34-35,41,44-48,50-56H,8-9H2,1-2H3/t19-,24-,31-,32-,34-,35-,41-,43-/m1/s1
InChIKeyXJAVIPDOVORKLF-NLRROZQWSA-N
XLogP-0.14
TPSA445.32 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.72
LogP ≤ 5-0.14
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

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'}

Analyze 8-O-[(1R,19R,21R,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 1-O-methyl (1R,3aR,8bR)-5,6-dihydroxy-3a-(2-methoxy-2-oxoethyl)-3-oxo-1,8b-dihydrofuro[3,4-b][1]benzofuran-1,8-dicarboxylate with MolForge

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Related Compounds

[(1S,19S,21S,22S,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate
CID 92967422
[(1S,19R,21S,22R,23R)-6,7,8,11,12,13,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-22-yl] 3,4,5-trihydroxybenzoate
CID 14284664
[(10R,11S,13S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis[(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-11-yl] 3,4,5-trihydroxybenzoate
CID 160674206
[(1R,19R,21S,22S,23S)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] (1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate
CID 162843721
[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-12-(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-11-yl] 3,4,5-trihydroxybenzoate
CID 71728329
[(2S,3R,4S,5R,6R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1S,19R,21S,22R,23R)-6,7,8,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-11-yl]oxy]-3,4,5-trihydroxybenzoate
CID 162936091
(7,8,9,12,13,14,23,24-octahydroxy-4,17-dioxo-2,18,21-trioxatetracyclo[18.3.1.05,10.011,16]tetracosa-5,7,9,11,13,15-hexaen-22-yl) 3,4,5-trihydroxybenzoate
CID 162963417
(3S,4R)-4-[1-carboxy-3-[[(1R,19R,21R,22S,23R)-6-(6-carboxy-2,3,4-trihydroxyphenoxy)-7,8,11,12,13,22-hexahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-3-oxoprop-1-en-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 162928726
[(10R,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),2,4,6,19,21-hexaen-13-yl] 3,4,5-trihydroxy-2-[[(10R,11S,13R)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(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-21-yl]oxy]benzoate
CID 16685695
(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-[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2(7),3,5,18,20-hexaen-6-yl]-3,4,5-trihydroxybenzoate
CID 162975272
[4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyl)oxy-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[7,8,9,12,13,28,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-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-14-yl]oxy]benzoate
CID 162990920
[(10S,11R,29R,31S,32R)-3,4,5,16,17,18,21,22,23,36,37,38-dodecahydroxy-8,13,26,34-tetraoxo-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.011,29.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-31-yl] 3,4,5-trihydroxybenzoate
CID 163016626

Frequently Asked Questions

What is the IUPAC name of 8-O-[(1R,19R,21R,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 1-O-methyl (1R,3aR,8bR)-5,6-dihydroxy-3a-(2-methoxy-2-oxoethyl)-3-oxo-1,8b-dihydrofuro[3,4-b][1]benzofuran-1,8-dicarboxylate?
The IUPAC name of 8-O-[(1R,19R,21R,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 1-O-methyl (1R,3aR,8bR)-5,6-dihydroxy-3a-(2-methoxy-2-oxoethyl)-3-oxo-1,8b-dihydrofuro[3,4-b][1]benzofuran-1,8-dicarboxylate (CID 71475292) is 8-O-[(1R,19R,21R,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 1-O-methyl (1R,3aR,8bR)-5,6-dihydroxy-3a-(2-methoxy-2-oxoethyl)-3-oxo-1,8b-dihydrofuro[3,4-b][1]benzofuran-1,8-dicarboxylate.
What is the SMILES notation for 8-O-[(1R,19R,21R,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 1-O-methyl (1R,3aR,8bR)-5,6-dihydroxy-3a-(2-methoxy-2-oxoethyl)-3-oxo-1,8b-dihydrofuro[3,4-b][1]benzofuran-1,8-dicarboxylate?
The canonical SMILES for 8-O-[(1R,19R,21R,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 1-O-methyl (1R,3aR,8bR)-5,6-dihydroxy-3a-(2-methoxy-2-oxoethyl)-3-oxo-1,8b-dihydrofuro[3,4-b][1]benzofuran-1,8-dicarboxylate is COC(=O)C[C@@]12Oc3c(O)c(O)cc(C(=O)O[C@H]4[C@@H]5OC(=O)c6cc(O)c(O)c(O)c6-c6c(cc(O)c(O)c6O)C(=O)OC[C@H]4O[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@@H]5O)c3[C@@H]1[C@H](C(=O)OC)OC2=O.
What is the InChIKey of 8-O-[(1R,19R,21R,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 1-O-methyl (1R,3aR,8bR)-5,6-dihydroxy-3a-(2-methoxy-2-oxoethyl)-3-oxo-1,8b-dihydrofuro[3,4-b][1]benzofuran-1,8-dicarboxylate?
The InChIKey is XJAVIPDOVORKLF-NLRROZQWSA-N. The full InChI is InChI=1S/C43H34O28/c1-63-20(49)8-43-24(34(40(61)64-2)69-42(43)62)23-13(7-18(48)28(53)33(23)71-43)39(60)67-32-19-9-65-37(58)11-5-16(46)26(51)29(54)21(11)22-12(6-17(47)27(52)30(22)55)38(59)68-35(32)31(56)41(66-19)70-36(57)10-3-14(44)25(50)15(45)4-10/h3-7,19,24,31-32,34-35,41,44-48,50-56H,8-9H2,1-2H3/t19-,24-,31-,32-,34-,35-,41-,43-/m1/s1.
What are the key properties of 8-O-[(1R,19R,21R,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 1-O-methyl (1R,3aR,8bR)-5,6-dihydroxy-3a-(2-methoxy-2-oxoethyl)-3-oxo-1,8b-dihydrofuro[3,4-b][1]benzofuran-1,8-dicarboxylate?
8-O-[(1R,19R,21R,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 1-O-methyl (1R,3aR,8bR)-5,6-dihydroxy-3a-(2-methoxy-2-oxoethyl)-3-oxo-1,8b-dihydrofuro[3,4-b][1]benzofuran-1,8-dicarboxylate has a molecular weight of 998.72 g/mol, XLogP of -0.14, 7 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-[(1R,19R,21R,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 1-O-methyl (1R,3aR,8bR)-5,6-dihydroxy-3a-(2-methoxy-2-oxoethyl)-3-oxo-1,8b-dihydrofuro[3,4-b][1]benzofuran-1,8-dicarboxylate is sourced from PubChem (CID 71475292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).