4-[(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl)oxy]-1-(2,5-dihydroxypyrrol-1-yl)oxy-1,4-dioxobutane-2-sulfonic acid

C36H44ClN3O16S — CID 123934341

About 4-[(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl)oxy]-1-(2,5-dihydroxypyrrol-1-yl)oxy-1,4-dioxobutane-2-sulfonic acid

4-[(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl)oxy]-1-(2,5-dihydroxypyrrol-1-yl)oxy-1,4-dioxobutane-2-sulfonic acid (PubChem CID 123934341) has the molecular formula C36H44ClN3O16S and a molecular weight of 842.27 g/mol. Its IUPAC name is 4-[(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl)oxy]-1-(2,5-dihydroxypyrrol-1-yl)oxy-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl)oxy]-1-(2,5-dihydroxypyrrol-1-yl)oxy-1,4-dioxobutane-2-sulfonic acid
• PubChem CID: 123934341
• Molecular Formula: C36H44ClN3O16S
• Molecular Weight: 842.27 g/mol
• Exact Mass: 841.21
• IUPAC Name: 4-[(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl)oxy]-1-(2,5-dihydroxypyrrol-1-yl)oxy-1,4-dioxobutane-2-sulfonic acid
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)CC(C(=O)On1c(O)ccc1O)S(=O)(=O)O)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2
• InChI: InChI=1S/C36H44ClN3O16S/c1-18-8-7-9-25(52-6)36(47)17-23(53-34(46)38-36)19(2)32-35(3,55-32)26(16-29(43)39(4)21-13-20(12-18)14-22(51-5)31(21)37)54-30(44)15-24(57(48,49)50)33(45)56-40-27(41)10-11-28(40)42/h7-11,13-14,19,23-26,32,41-42,47H,12,15-17H2,1-6H3,(H,38,46)(H,48,49,50)
• InChIKey: UJJGDMHSIMJTLH-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 262.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.27
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl)oxy]-1-(2,5-dihydroxypyrrol-1-yl)oxy-1,4-dioxobutane-2-sulfonic acid?

The IUPAC name of 4-[(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl)oxy]-1-(2,5-dihydroxypyrrol-1-yl)oxy-1,4-dioxobutane-2-sulfonic acid (CID 123934341) is 4-[(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl)oxy]-1-(2,5-dihydroxypyrrol-1-yl)oxy-1,4-dioxobutane-2-sulfonic acid.

What is the SMILES notation for 4-[(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl)oxy]-1-(2,5-dihydroxypyrrol-1-yl)oxy-1,4-dioxobutane-2-sulfonic acid?

The canonical SMILES for 4-[(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl)oxy]-1-(2,5-dihydroxypyrrol-1-yl)oxy-1,4-dioxobutane-2-sulfonic acid is COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)CC(C(=O)On1c(O)ccc1O)S(=O)(=O)O)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2.

What is the InChIKey of 4-[(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl)oxy]-1-(2,5-dihydroxypyrrol-1-yl)oxy-1,4-dioxobutane-2-sulfonic acid?

The InChIKey is UJJGDMHSIMJTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClN3O16S/c1-18-8-7-9-25(52-6)36(47)17-23(53-34(46)38-36)19(2)32-35(3,55-32)26(16-29(43)39(4)21-13-20(12-18)14-22(51-5)31(21)37)54-30(44)15-24(57(48,49)50)33(45)56-40-27(41)10-11-28(40)42/h7-11,13-14,19,23-26,32,41-42,47H,12,15-17H2,1-6H3,(H,38,46)(H,48,49,50).

What are the key properties of 4-[(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl)oxy]-1-(2,5-dihydroxypyrrol-1-yl)oxy-1,4-dioxobutane-2-sulfonic acid?

4-[(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl)oxy]-1-(2,5-dihydroxypyrrol-1-yl)oxy-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 842.27 g/mol, XLogP of 2.18, 8 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl)oxy]-1-(2,5-dihydroxypyrrol-1-yl)oxy-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 123934341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).