6-[[4-[[4-[[4-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-(6-formyloxynaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]oxy]naphthalene-2-carboxylic acid

C102H79N13O21S3 — CID 158552482

About 6-[[4-[[4-[[4-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-(6-formyloxynaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]oxy]naphthalene-2-carboxylic acid

6-[[4-[[4-[[4-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-(6-formyloxynaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]oxy]naphthalene-2-carboxylic acid (PubChem CID 158552482) has the molecular formula C102H79N13O21S3 and a molecular weight of 1919.02 g/mol. Its IUPAC name is 6-[[4-[[4-[[4-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-(6-formyloxynaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]oxy]naphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[4-[[4-[[4-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-(6-formyloxynaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]oxy]naphthalene-2-carboxylic acid
• PubChem CID: 158552482
• Molecular Formula: C102H79N13O21S3
• Molecular Weight: 1919.02 g/mol
• Exact Mass: 1917.47
• IUPAC Name: 6-[[4-[[4-[[4-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-(6-formyloxynaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]oxy]naphthalene-2-carboxylic acid
• SMILES: Cn1c(=O)c(C(=O)c2ccccc2)c2c3c(c(Nc4ccc(S(=O)(=O)O)c(Cc5nc(NC6CCC(CC7CCC(Nc8nc(Nc9ccc(S(=O)(=O)O)c(Nc%10ccc%11c%12c%10C(=O)c%10ccccc%10-c%12c(C(=O)c%10cccc(S(=O)(=O)O)c%10)c(=O)n%11C)c9)nc(Oc9ccc%10cc(C(=O)O)ccc%10c9)n8)CC7)CC6)nc(Oc6ccc7cc(OC=O)ccc7c6)n5)c4)ccc31)C(=O)c1ccccc1-2
• InChI: InChI=1S/C102H79N13O21S3/c1-114-78-39-37-75(85-87(78)83(71-15-6-8-17-73(71)93(85)119)89(95(114)121)91(117)55-11-4-3-5-12-55)103-65-32-41-80(138(128,129)130)62(45-65)50-82-108-98(111-101(109-82)135-68-36-27-58-46-67(134-52-116)34-25-59(58)48-68)104-63-28-19-53(20-29-63)43-54-21-30-64(31-22-54)105-99-110-100(113-102(112-99)136-69-35-26-56-44-61(97(123)124)24-23-57(56)47-69)106-66-33-42-81(139(131,132)133)77(51-66)107-76-38-40-79-88-84(72-16-7-9-18-74(72)94(120)86(76)88)90(96(122)115(79)2)92(118)60-13-10-14-70(49-60)137(125,126)127/h3-18,23-27,32-42,44-49,51-54,63-64,103,107H,19-22,28-31,43,50H2,1-2H3,(H,123,124)(H,125,126,127)(H,128,129,130)(H,131,132,133)(H,104,108,109,111)(H2,105,106,110,112,113)
• InChIKey: YNZMDCPBEYBTBD-UHFFFAOYSA-N
• XLogP: 17.36
• TPSA: 494.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 28
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1919.02
LogP ≤ 5	17.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[4-[[4-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-(6-formyloxynaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]oxy]naphthalene-2-carboxylic acid?

The IUPAC name of 6-[[4-[[4-[[4-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-(6-formyloxynaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]oxy]naphthalene-2-carboxylic acid (CID 158552482) is 6-[[4-[[4-[[4-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-(6-formyloxynaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]oxy]naphthalene-2-carboxylic acid.

What is the SMILES notation for 6-[[4-[[4-[[4-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-(6-formyloxynaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]oxy]naphthalene-2-carboxylic acid?

The canonical SMILES for 6-[[4-[[4-[[4-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-(6-formyloxynaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]oxy]naphthalene-2-carboxylic acid is Cn1c(=O)c(C(=O)c2ccccc2)c2c3c(c(Nc4ccc(S(=O)(=O)O)c(Cc5nc(NC6CCC(CC7CCC(Nc8nc(Nc9ccc(S(=O)(=O)O)c(Nc%10ccc%11c%12c%10C(=O)c%10ccccc%10-c%12c(C(=O)c%10cccc(S(=O)(=O)O)c%10)c(=O)n%11C)c9)nc(Oc9ccc%10cc(C(=O)O)ccc%10c9)n8)CC7)CC6)nc(Oc6ccc7cc(OC=O)ccc7c6)n5)c4)ccc31)C(=O)c1ccccc1-2.

What is the InChIKey of 6-[[4-[[4-[[4-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-(6-formyloxynaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]oxy]naphthalene-2-carboxylic acid?

The InChIKey is YNZMDCPBEYBTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H79N13O21S3/c1-114-78-39-37-75(85-87(78)83(71-15-6-8-17-73(71)93(85)119)89(95(114)121)91(117)55-11-4-3-5-12-55)103-65-32-41-80(138(128,129)130)62(45-65)50-82-108-98(111-101(109-82)135-68-36-27-58-46-67(134-52-116)34-25-59(58)48-68)104-63-28-19-53(20-29-63)43-54-21-30-64(31-22-54)105-99-110-100(113-102(112-99)136-69-35-26-56-44-61(97(123)124)24-23-57(56)47-69)106-66-33-42-81(139(131,132)133)77(51-66)107-76-38-40-79-88-84(72-16-7-9-18-74(72)94(120)86(76)88)90(96(122)115(79)2)92(118)60-13-10-14-70(49-60)137(125,126)127/h3-18,23-27,32-42,44-49,51-54,63-64,103,107H,19-22,28-31,43,50H2,1-2H3,(H,123,124)(H,125,126,127)(H,128,129,130)(H,131,132,133)(H,104,108,109,111)(H2,105,106,110,112,113).

What are the key properties of 6-[[4-[[4-[[4-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-(6-formyloxynaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]oxy]naphthalene-2-carboxylic acid?

6-[[4-[[4-[[4-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-(6-formyloxynaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]oxy]naphthalene-2-carboxylic acid has a molecular weight of 1919.02 g/mol, XLogP of 17.36, 28 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[4-[[4-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-(6-formyloxynaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]oxy]naphthalene-2-carboxylic acid is sourced from PubChem (CID 158552482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).