5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-2-sulfophenoxy]benzenesulfonic acid

C38H22N2O11S2 — CID 59400461

About 5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-2-sulfophenoxy]benzenesulfonic acid

5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-2-sulfophenoxy]benzenesulfonic acid (PubChem CID 59400461) has the molecular formula C38H22N2O11S2 and a molecular weight of 746.73 g/mol. Its IUPAC name is 5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-2-sulfophenoxy]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-2-sulfophenoxy]benzenesulfonic acid
• PubChem CID: 59400461
• Molecular Formula: C38H22N2O11S2
• Molecular Weight: 746.73 g/mol
• Exact Mass: 746.07
• IUPAC Name: 5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-2-sulfophenoxy]benzenesulfonic acid
• SMILES: Cc1ccc(Oc2ccc(N3C(=O)c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)C3=O)c86)C(=O)N(C)C7=O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C38H22N2O11S2/c1-17-3-13-27(29(15-17)52(45,46)47)51-28-14-4-18(16-30(28)53(48,49)50)40-37(43)25-11-7-21-19-5-9-23-33-24(36(42)39(2)35(23)41)10-6-20(31(19)33)22-8-12-26(38(40)44)34(25)32(21)22/h3-16H,1-2H3,(H,45,46,47)(H,48,49,50)
• InChIKey: YOGWAZXOFOOZBY-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 192.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.73
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-2-sulfophenoxy]benzenesulfonic acid?

The IUPAC name of 5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-2-sulfophenoxy]benzenesulfonic acid (CID 59400461) is 5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-2-sulfophenoxy]benzenesulfonic acid.

What is the SMILES notation for 5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-2-sulfophenoxy]benzenesulfonic acid?

The canonical SMILES for 5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-2-sulfophenoxy]benzenesulfonic acid is Cc1ccc(Oc2ccc(N3C(=O)c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)C3=O)c86)C(=O)N(C)C7=O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.

What is the InChIKey of 5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-2-sulfophenoxy]benzenesulfonic acid?

The InChIKey is YOGWAZXOFOOZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2O11S2/c1-17-3-13-27(29(15-17)52(45,46)47)51-28-14-4-18(16-30(28)53(48,49)50)40-37(43)25-11-7-21-19-5-9-23-33-24(36(42)39(2)35(23)41)10-6-20(31(19)33)22-8-12-26(38(40)44)34(25)32(21)22/h3-16H,1-2H3,(H,45,46,47)(H,48,49,50).

What are the key properties of 5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-2-sulfophenoxy]benzenesulfonic acid?

5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-2-sulfophenoxy]benzenesulfonic acid has a molecular weight of 746.73 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-2-sulfophenoxy]benzenesulfonic acid is sourced from PubChem (CID 59400461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).