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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,14,16,23,25,32,34-octasulfonic acid

C32H18N8O24S8 — CID 137282649

About 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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,14,16,23,25,32,34-octasulfonic acid

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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,14,16,23,25,32,34-octasulfonic acid (PubChem CID 137282649) has the molecular formula C32H18N8O24S8 and a molecular weight of 1155.06 g/mol. Its IUPAC name is 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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,14,16,23,25,32,34-octasulfonic acid.

Molecular Properties

• Compound Name: 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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,14,16,23,25,32,34-octasulfonic acid
• PubChem CID: 137282649
• Molecular Formula: C32H18N8O24S8
• Molecular Weight: 1155.06 g/mol
• Exact Mass: 1153.82
• IUPAC Name: 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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,14,16,23,25,32,34-octasulfonic acid
• SMILES: O=S(=O)(O)c1cc2c(c(S(=O)(=O)O)c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c41)-c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1-3)c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c21
• InChI: InChI=1S/C32H18N8O24S8/c41-65(42,43)9-1-13-21(17(5-9)69(53,54)55)29-33-25(13)37-30-22-14(2-10(66(44,45)46)6-18(22)70(56,57)58)27(34-30)39-32-24-16(4-12(68(50,51)52)8-20(24)72(62,63)64)28(36-32)40-31-23-15(26(35-31)38-29)3-11(67(47,48)49)7-19(23)71(59,60)61/h1-8H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,33,34,35,36,37,38,39,40)
• InChIKey: SKHHTCFKXFMALJ-UHFFFAOYSA-N
• XLogP: 0.84
• TPSA: 543.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.06
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,14,16,23,25,32,34-octasulfonic acid?

The IUPAC name of 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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,14,16,23,25,32,34-octasulfonic acid (CID 137282649) is 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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,14,16,23,25,32,34-octasulfonic acid.

What is the SMILES notation for 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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,14,16,23,25,32,34-octasulfonic acid?

The canonical SMILES for 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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,14,16,23,25,32,34-octasulfonic acid is O=S(=O)(O)c1cc2c(c(S(=O)(=O)O)c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c41)-c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1-3)c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c21.

What is the InChIKey of 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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,14,16,23,25,32,34-octasulfonic acid?

The InChIKey is SKHHTCFKXFMALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N8O24S8/c41-65(42,43)9-1-13-21(17(5-9)69(53,54)55)29-33-25(13)37-30-22-14(2-10(66(44,45)46)6-18(22)70(56,57)58)27(34-30)39-32-24-16(4-12(68(50,51)52)8-20(24)72(62,63)64)28(36-32)40-31-23-15(26(35-31)38-29)3-11(67(47,48)49)7-19(23)71(59,60)61/h1-8H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,33,34,35,36,37,38,39,40).

What are the key properties of 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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,14,16,23,25,32,34-octasulfonic acid?

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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,14,16,23,25,32,34-octasulfonic acid has a molecular weight of 1155.06 g/mol, XLogP of 0.84, 8 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,14,16,23,25,32,34-octasulfonic acid is sourced from PubChem (CID 137282649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).