33-(4-hydroxybut-1-ynyl)-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-nonadecaene-6,15,24-trisulfonic acid

C36H22N8O10S3 — CID 136722439

About 33-(4-hydroxybut-1-ynyl)-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-nonadecaene-6,15,24-trisulfonic acid

33-(4-hydroxybut-1-ynyl)-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-nonadecaene-6,15,24-trisulfonic acid (PubChem CID 136722439) has the molecular formula C36H22N8O10S3 and a molecular weight of 822.82 g/mol. Its IUPAC name is 33-(4-hydroxybut-1-ynyl)-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-nonadecaene-6,15,24-trisulfonic acid.

Molecular Properties

• Compound Name: 33-(4-hydroxybut-1-ynyl)-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-nonadecaene-6,15,24-trisulfonic acid
• PubChem CID: 136722439
• Molecular Formula: C36H22N8O10S3
• Molecular Weight: 822.82 g/mol
• Exact Mass: 822.06
• IUPAC Name: 33-(4-hydroxybut-1-ynyl)-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-nonadecaene-6,15,24-trisulfonic acid
• SMILES: O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(C#CCCO)cc41)-c1ccc(S(=O)(=O)O)cc1-3)c1ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C36H22N8O10S3/c45-12-2-1-3-17-4-8-21-25(13-17)33-37-29(21)39-34-27-15-19(56(49,50)51)6-10-23(27)31(41-34)43-36-28-16-20(57(52,53)54)7-11-24(28)32(44-36)42-35-26-14-18(55(46,47)48)5-9-22(26)30(38-33)40-35/h4-11,13-16,45H,2,12H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H2,37,38,39,40,41,42,43,44)
• InChIKey: GLUPFNWGGRWYAY-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 292.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.82
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 33-(4-hydroxybut-1-ynyl)-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-nonadecaene-6,15,24-trisulfonic acid?

The IUPAC name of 33-(4-hydroxybut-1-ynyl)-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-nonadecaene-6,15,24-trisulfonic acid (CID 136722439) is 33-(4-hydroxybut-1-ynyl)-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-nonadecaene-6,15,24-trisulfonic acid.

What is the SMILES notation for 33-(4-hydroxybut-1-ynyl)-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-nonadecaene-6,15,24-trisulfonic acid?

The canonical SMILES for 33-(4-hydroxybut-1-ynyl)-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-nonadecaene-6,15,24-trisulfonic acid is O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(C#CCCO)cc41)-c1ccc(S(=O)(=O)O)cc1-3)c1ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 33-(4-hydroxybut-1-ynyl)-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-nonadecaene-6,15,24-trisulfonic acid?

The InChIKey is GLUPFNWGGRWYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N8O10S3/c45-12-2-1-3-17-4-8-21-25(13-17)33-37-29(21)39-34-27-15-19(56(49,50)51)6-10-23(27)31(41-34)43-36-28-16-20(57(52,53)54)7-11-24(28)32(44-36)42-35-26-14-18(55(46,47)48)5-9-22(26)30(38-33)40-35/h4-11,13-16,45H,2,12H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H2,37,38,39,40,41,42,43,44).

What are the key properties of 33-(4-hydroxybut-1-ynyl)-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-nonadecaene-6,15,24-trisulfonic acid?

33-(4-hydroxybut-1-ynyl)-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-nonadecaene-6,15,24-trisulfonic acid has a molecular weight of 822.82 g/mol, XLogP of 4.34, 4 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 33-(4-hydroxybut-1-ynyl)-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-nonadecaene-6,15,24-trisulfonic acid is sourced from PubChem (CID 136722439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).