6-(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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)hex-5-ynoic acid

C38H24N8O11S3 — CID 136722441

About 6-(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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)hex-5-ynoic acid

6-(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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)hex-5-ynoic acid (PubChem CID 136722441) has the molecular formula C38H24N8O11S3 and a molecular weight of 864.86 g/mol. Its IUPAC name is 6-(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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)hex-5-ynoic acid.

Molecular Properties

• Compound Name: 6-(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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)hex-5-ynoic acid
• PubChem CID: 136722441
• Molecular Formula: C38H24N8O11S3
• Molecular Weight: 864.86 g/mol
• Exact Mass: 864.07
• IUPAC Name: 6-(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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)hex-5-ynoic acid
• SMILES: O=C(O)CCCC#Cc1ccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1)-c1ccc(S(=O)(=O)O)cc1-6)c1ccc(S(=O)(=O)O)cc51)-c1ccc(S(=O)(=O)O)cc1-4
• InChI: InChI=1S/C38H24N8O11S3/c47-30(48)5-3-1-2-4-18-6-10-22-26(14-18)35-39-31(22)41-36-28-16-20(59(52,53)54)8-12-24(28)33(43-36)45-38-29-17-21(60(55,56)57)9-13-25(29)34(46-38)44-37-27-15-19(58(49,50)51)7-11-23(27)32(40-35)42-37/h6-17H,1,3,5H2,(H,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,39,40,41,42,43,44,45,46)
• InChIKey: ZIFOUJPHSJHTEM-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 309.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	864.86
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)hex-5-ynoic acid?

The IUPAC name of 6-(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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)hex-5-ynoic acid (CID 136722441) is 6-(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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)hex-5-ynoic acid.

What is the SMILES notation for 6-(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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)hex-5-ynoic acid?

The canonical SMILES for 6-(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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)hex-5-ynoic acid is O=C(O)CCCC#Cc1ccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1)-c1ccc(S(=O)(=O)O)cc1-6)c1ccc(S(=O)(=O)O)cc51)-c1ccc(S(=O)(=O)O)cc1-4.

What is the InChIKey of 6-(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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)hex-5-ynoic acid?

The InChIKey is ZIFOUJPHSJHTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N8O11S3/c47-30(48)5-3-1-2-4-18-6-10-22-26(14-18)35-39-31(22)41-36-28-16-20(59(52,53)54)8-12-24(28)33(43-36)45-38-29-17-21(60(55,56)57)9-13-25(29)34(46-38)44-37-27-15-19(58(49,50)51)7-11-23(27)32(40-35)42-37/h6-17H,1,3,5H2,(H,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,39,40,41,42,43,44,45,46).

What are the key properties of 6-(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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)hex-5-ynoic acid?

6-(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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)hex-5-ynoic acid has a molecular weight of 864.86 g/mol, XLogP of 5.22, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)hex-5-ynoic acid is sourced from PubChem (CID 136722441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).