(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

C48H34O33 — CID 162928726

About (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

(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 (PubChem CID 162928726) has the molecular formula C48H34O33 and a molecular weight of 1138.77 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 162928726
• Molecular Formula: C48H34O33
• Molecular Weight: 1138.77 g/mol
• Exact Mass: 1138.10
• IUPAC Name: (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
• SMILES: O=C(O)C=C(C(=O)O[C@H]1[C@@H]2OC(=O)c3cc(Oc4c(C(=O)O)cc(O)c(O)c4O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC[C@H]1O[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@H]2O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O
• InChI: InChI=1S/C48H34O33/c49-15-1-9(2-16(50)27(15)56)43(70)81-48-36(65)40-38(78-47(74)13(7-22(54)55)26-25-11(4-18(52)29(58)33(25)62)45(72)79-39(26)42(68)69)21(77-48)8-75-44(71)10-3-17(51)28(57)32(61)23(10)24-12(46(73)80-40)6-20(31(60)34(24)63)76-37-14(41(66)67)5-19(53)30(59)35(37)64/h1-7,21,26,36,38-40,48-53,56-65H,8H2,(H,54,55)(H,66,67)(H,68,69)/t21-,26+,36+,38-,39+,40-,48-/m1/s1
• InChIKey: MOXIBUYRLMGMJE-RHDCZDGHSA-N
• XLogP: 0.69
• TPSA: 565.31 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 30
• Rotatable Bonds: 10
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.77
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	30

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is O=C(O)C=C(C(=O)O[C@H]1[C@@H]2OC(=O)c3cc(Oc4c(C(=O)O)cc(O)c(O)c4O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC[C@H]1O[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@H]2O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O.

What is the InChIKey of (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?

The InChIKey is MOXIBUYRLMGMJE-RHDCZDGHSA-N. The full InChI is InChI=1S/C48H34O33/c49-15-1-9(2-16(50)27(15)56)43(70)81-48-36(65)40-38(78-47(74)13(7-22(54)55)26-25-11(4-18(52)29(58)33(25)62)45(72)79-39(26)42(68)69)21(77-48)8-75-44(71)10-3-17(51)28(57)32(61)23(10)24-12(46(73)80-40)6-20(31(60)34(24)63)76-37-14(41(66)67)5-19(53)30(59)35(37)64/h1-7,21,26,36,38-40,48-53,56-65H,8H2,(H,54,55)(H,66,67)(H,68,69)/t21-,26+,36+,38-,39+,40-,48-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 1138.77 g/mol, XLogP of 0.69, 10 rotatable bonds, 18 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 162928726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).