4-(15,24,33-trisulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)benzoic acid

C39H22N8O11S3 — CID 12003378

About 4-(15,24,33-trisulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)benzoic acid

4-(15,24,33-trisulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)benzoic acid (PubChem CID 12003378) has the molecular formula C39H22N8O11S3 and a molecular weight of 874.85 g/mol. Its IUPAC name is 4-(15,24,33-trisulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-(15,24,33-trisulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)benzoic acid
• PubChem CID: 12003378
• Molecular Formula: C39H22N8O11S3
• Molecular Weight: 874.85 g/mol
• Exact Mass: 874.06
• IUPAC Name: 4-(15,24,33-trisulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)benzoic acid
• SMILES: O=C(O)c1ccc(-c2ccc3c4nc5nc(nc6nc(nc7[nH]c(nc([nH]4)c3c2)c2ccc(S(=O)(=O)O)cc72)-c2ccc(S(=O)(=O)O)cc2-6)-c2ccc(S(=O)(=O)O)cc2-5)cc1
• InChI: InChI=1S/C39H22N8O11S3/c48-39(49)18-3-1-17(2-4-18)19-5-9-23-27(13-19)35-40-31(23)42-36-29-15-21(60(53,54)55)7-11-25(29)33(44-36)46-38-30-16-22(61(56,57)58)8-12-26(30)34(47-38)45-37-28-14-20(59(50,51)52)6-10-24(28)32(41-35)43-37/h1-16H,(H,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H2,40,41,42,43,44,45,46,47)
• InChIKey: XMZOHFAENROSEX-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 309.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	874.85
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(15,24,33-trisulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)benzoic acid?

The IUPAC name of 4-(15,24,33-trisulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)benzoic acid (CID 12003378) is 4-(15,24,33-trisulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)benzoic acid.

What is the SMILES notation for 4-(15,24,33-trisulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)benzoic acid?

The canonical SMILES for 4-(15,24,33-trisulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)benzoic acid is O=C(O)c1ccc(-c2ccc3c4nc5nc(nc6nc(nc7[nH]c(nc([nH]4)c3c2)c2ccc(S(=O)(=O)O)cc72)-c2ccc(S(=O)(=O)O)cc2-6)-c2ccc(S(=O)(=O)O)cc2-5)cc1.

What is the InChIKey of 4-(15,24,33-trisulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)benzoic acid?

The InChIKey is XMZOHFAENROSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N8O11S3/c48-39(49)18-3-1-17(2-4-18)19-5-9-23-27(13-19)35-40-31(23)42-36-29-15-21(60(53,54)55)7-11-25(29)33(44-36)46-38-30-16-22(61(56,57)58)8-12-26(30)34(47-38)45-37-28-14-20(59(50,51)52)6-10-24(28)32(41-35)43-37/h1-16H,(H,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H2,40,41,42,43,44,45,46,47).

What are the key properties of 4-(15,24,33-trisulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)benzoic acid?

4-(15,24,33-trisulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)benzoic acid has a molecular weight of 874.85 g/mol, XLogP of 5.97, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(15,24,33-trisulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)benzoic acid is sourced from PubChem (CID 12003378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).