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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)benzoic acid

C39H22N8O11S3 — CID 135497897

IUPAC4-(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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(S(=O)(=O)O)cc52)-c2ccc(S(=O)(=O)O)cc2-4)c2ccc(S(=O)(=O)O)cc32)cc1
InChIInChI=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)
InChIKeyXMZOHFAENROSEX-UHFFFAOYSA-N
MW874.85 g/mol
LogP5.97
Rot. Bonds5

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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)benzoic acid (PubChem CID 135497897) 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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)benzoic acid.

Molecular Properties

Compound Name4-(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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)benzoic acid
PubChem CID135497897
Molecular FormulaC39H22N8O11S3
Molecular Weight874.85 g/mol
Exact Mass874.06
IUPAC Name4-(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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(S(=O)(=O)O)cc52)-c2ccc(S(=O)(=O)O)cc2-4)c2ccc(S(=O)(=O)O)cc32)cc1
InChIInChI=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)
InChIKeyXMZOHFAENROSEX-UHFFFAOYSA-N
XLogP5.97
TPSA309.33 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500874.85
LogP ≤ 55.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)benzoic acid with MolForge

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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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)benzoic acid (CID 135497897) 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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)benzoic acid is O=C(O)c1ccc(-c2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(S(=O)(=O)O)cc52)-c2ccc(S(=O)(=O)O)cc2-4)c2ccc(S(=O)(=O)O)cc32)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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)benzoic acid is sourced from PubChem (CID 135497897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).