2-amino-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid

C30H21N3O12S3 — CID 59211382

About 2-amino-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid

2-amino-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 59211382) has the molecular formula C30H21N3O12S3 and a molecular weight of 711.71 g/mol. Its IUPAC name is 2-amino-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-amino-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid
• PubChem CID: 59211382
• Molecular Formula: C30H21N3O12S3
• Molecular Weight: 711.71 g/mol
• Exact Mass: 711.03
• IUPAC Name: 2-amino-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid
• SMILES: Cn1c(=O)c(C(=O)c2cccc(SOOO)c2)c2c3c(c(Nc4cc(N)c(S(=O)(=O)O)cc4SOOO)ccc31)C(=O)c1ccccc1-2
• InChI: InChI=1S/C30H21N3O12S3/c1-33-21-10-9-19(32-20-12-18(31)23(48(39,40)41)13-22(20)47-45-43-38)25-26(21)24(16-7-2-3-8-17(16)29(25)35)27(30(33)36)28(34)14-5-4-6-15(11-14)46-44-42-37/h2-13,32,37-38H,31H2,1H3,(H,39,40,41)
• InChIKey: XPUBNHJQBIRTAU-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 225.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.71
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid?

The IUPAC name of 2-amino-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid (CID 59211382) is 2-amino-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid.

What is the SMILES notation for 2-amino-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid?

The canonical SMILES for 2-amino-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid is Cn1c(=O)c(C(=O)c2cccc(SOOO)c2)c2c3c(c(Nc4cc(N)c(S(=O)(=O)O)cc4SOOO)ccc31)C(=O)c1ccccc1-2.

What is the InChIKey of 2-amino-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid?

The InChIKey is XPUBNHJQBIRTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O12S3/c1-33-21-10-9-19(32-20-12-18(31)23(48(39,40)41)13-22(20)47-45-43-38)25-26(21)24(16-7-2-3-8-17(16)29(25)35)27(30(33)36)28(34)14-5-4-6-15(11-14)46-44-42-37/h2-13,32,37-38H,31H2,1H3,(H,39,40,41).

What are the key properties of 2-amino-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid?

2-amino-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 711.71 g/mol, XLogP of 5.41, 11 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 59211382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).