4-[[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]-6-[[2-(2-sulfoethylamino)acetyl]amino]benzene-1,3-disulfonic acid

C34H28N4O16S4 — CID 88990676

About 4-[[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]-6-[[2-(2-sulfoethylamino)acetyl]amino]benzene-1,3-disulfonic acid

4-[[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]-6-[[2-(2-sulfoethylamino)acetyl]amino]benzene-1,3-disulfonic acid (PubChem CID 88990676) has the molecular formula C34H28N4O16S4 and a molecular weight of 876.88 g/mol. Its IUPAC name is 4-[[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]-6-[[2-(2-sulfoethylamino)acetyl]amino]benzene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 4-[[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]-6-[[2-(2-sulfoethylamino)acetyl]amino]benzene-1,3-disulfonic acid
• PubChem CID: 88990676
• Molecular Formula: C34H28N4O16S4
• Molecular Weight: 876.88 g/mol
• Exact Mass: 876.04
• IUPAC Name: 4-[[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]-6-[[2-(2-sulfoethylamino)acetyl]amino]benzene-1,3-disulfonic acid
• SMILES: Cn1c(=O)c(C(=O)c2cccc(S(=O)(=O)O)c2)c2c3c(c(Nc4cc(NC(=O)CNCCS(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2
• InChI: InChI=1S/C34H28N4O16S4/c1-38-24-10-9-21(36-22-14-23(37-27(39)16-35-11-12-55(43,44)45)26(58(52,53)54)15-25(22)57(49,50)51)29-30(24)28(19-7-2-3-8-20(19)33(29)41)31(34(38)42)32(40)17-5-4-6-18(13-17)56(46,47)48/h2-10,13-15,35-36H,11-12,16H2,1H3,(H,37,39)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
• InChIKey: KBHIODRRRFRSCN-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 326.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.88
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[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]-6-[[2-(2-sulfoethylamino)acetyl]amino]benzene-1,3-disulfonic acid?

The IUPAC name of 4-[[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]-6-[[2-(2-sulfoethylamino)acetyl]amino]benzene-1,3-disulfonic acid (CID 88990676) is 4-[[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]-6-[[2-(2-sulfoethylamino)acetyl]amino]benzene-1,3-disulfonic acid.

What is the SMILES notation for 4-[[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]-6-[[2-(2-sulfoethylamino)acetyl]amino]benzene-1,3-disulfonic acid?

The canonical SMILES for 4-[[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]-6-[[2-(2-sulfoethylamino)acetyl]amino]benzene-1,3-disulfonic acid is Cn1c(=O)c(C(=O)c2cccc(S(=O)(=O)O)c2)c2c3c(c(Nc4cc(NC(=O)CNCCS(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2.

What is the InChIKey of 4-[[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]-6-[[2-(2-sulfoethylamino)acetyl]amino]benzene-1,3-disulfonic acid?

The InChIKey is KBHIODRRRFRSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O16S4/c1-38-24-10-9-21(36-22-14-23(37-27(39)16-35-11-12-55(43,44)45)26(58(52,53)54)15-25(22)57(49,50)51)29-30(24)28(19-7-2-3-8-20(19)33(29)41)31(34(38)42)32(40)17-5-4-6-18(13-17)56(46,47)48/h2-10,13-15,35-36H,11-12,16H2,1H3,(H,37,39)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54).

What are the key properties of 4-[[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]-6-[[2-(2-sulfoethylamino)acetyl]amino]benzene-1,3-disulfonic acid?

4-[[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]-6-[[2-(2-sulfoethylamino)acetyl]amino]benzene-1,3-disulfonic acid has a molecular weight of 876.88 g/mol, XLogP of 1.88, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[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]-6-[[2-(2-sulfoethylamino)acetyl]amino]benzene-1,3-disulfonic acid is sourced from PubChem (CID 88990676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).