trisodium;4-[3-methyl-4-[[16-[(3-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-5-sulfonatophenyl]sulfonylbutanoate

C36H27N2Na3O14S3 — CID 140647806

About trisodium;4-[3-methyl-4-[[16-[(3-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-5-sulfonatophenyl]sulfonylbutanoate

trisodium;4-[3-methyl-4-[[16-[(3-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-5-sulfonatophenyl]sulfonylbutanoate (PubChem CID 140647806) has the molecular formula C36H27N2Na3O14S3 and a molecular weight of 876.78 g/mol. Its IUPAC name is trisodium;4-[3-methyl-4-[[16-[(3-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-5-sulfonatophenyl]sulfonylbutanoate.

Molecular Properties

• Compound Name: trisodium;4-[3-methyl-4-[[16-[(3-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-5-sulfonatophenyl]sulfonylbutanoate
• PubChem CID: 140647806
• Molecular Formula: C36H27N2Na3O14S3
• Molecular Weight: 876.78 g/mol
• Exact Mass: 876.03
• IUPAC Name: trisodium;4-[3-methyl-4-[[16-[(3-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-5-sulfonatophenyl]sulfonylbutanoate
• SMILES: Cc1cccc(COC(=O)c2c3c4c(c(Nc5c(C)cc(S(=O)(=O)CCCC(=O)[O-])cc5S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4[nH]c2=O)C(=O)c2ccccc2-3)c1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C36H30N2O14S3.3Na/c1-18-7-5-8-20(13-18)17-52-36(43)31-28-22-9-3-4-10-23(22)34(41)29-24(16-26(55(49,50)51)33(30(28)29)38-35(31)42)37-32-19(2)14-21(15-25(32)54(46,47)48)53(44,45)12-6-11-27(39)40;;;/h3-5,7-10,13-16,37H,6,11-12,17H2,1-2H3,(H,38,42)(H,39,40)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3
• InChIKey: QJKMIZWCOSCEMS-UHFFFAOYSA-K
• XLogP: -6.42
• TPSA: 276.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.78
LogP ≤ 5	-6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trisodium;4-[3-methyl-4-[[16-[(3-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-5-sulfonatophenyl]sulfonylbutanoate?

The IUPAC name of trisodium;4-[3-methyl-4-[[16-[(3-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-5-sulfonatophenyl]sulfonylbutanoate (CID 140647806) is trisodium;4-[3-methyl-4-[[16-[(3-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-5-sulfonatophenyl]sulfonylbutanoate.

What is the SMILES notation for trisodium;4-[3-methyl-4-[[16-[(3-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-5-sulfonatophenyl]sulfonylbutanoate?

The canonical SMILES for trisodium;4-[3-methyl-4-[[16-[(3-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-5-sulfonatophenyl]sulfonylbutanoate is Cc1cccc(COC(=O)c2c3c4c(c(Nc5c(C)cc(S(=O)(=O)CCCC(=O)[O-])cc5S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4[nH]c2=O)C(=O)c2ccccc2-3)c1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;4-[3-methyl-4-[[16-[(3-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-5-sulfonatophenyl]sulfonylbutanoate?

The InChIKey is QJKMIZWCOSCEMS-UHFFFAOYSA-K. The full InChI is InChI=1S/C36H30N2O14S3.3Na/c1-18-7-5-8-20(13-18)17-52-36(43)31-28-22-9-3-4-10-23(22)34(41)29-24(16-26(55(49,50)51)33(30(28)29)38-35(31)42)37-32-19(2)14-21(15-25(32)54(46,47)48)53(44,45)12-6-11-27(39)40;;;/h3-5,7-10,13-16,37H,6,11-12,17H2,1-2H3,(H,38,42)(H,39,40)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3.

What are the key properties of trisodium;4-[3-methyl-4-[[16-[(3-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-5-sulfonatophenyl]sulfonylbutanoate?

trisodium;4-[3-methyl-4-[[16-[(3-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-5-sulfonatophenyl]sulfonylbutanoate has a molecular weight of 876.78 g/mol, XLogP of -6.42, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;4-[3-methyl-4-[[16-[(3-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-5-sulfonatophenyl]sulfonylbutanoate is sourced from PubChem (CID 140647806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).