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),31,33,35-nonadecaene-6,15,24-trisulfonic acid

C32H18N8O9S3 — CID 135490992

IUPAC2,11,20,29,37,38,39,40-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),31,33,35-nonadecaene-6,15,24-trisulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(S(=O)(=O)O)cc41)-c1ccccc1-3)c1ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C32H18N8O9S3/c41-50(42,43)14-5-8-19-22(11-14)31-36-27(19)34-25-17-3-1-2-4-18(17)26(33-25)35-30-23-12-15(51(44,45)46)6-9-20(23)28(37-30)39-32-24-13-16(52(47,48)49)7-10-21(24)29(38-31)40-32/h1-13H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,33,34,35,36,37,38,39,40)
InChIKeyBPRBTAVBJPYVGR-UHFFFAOYSA-N
MW754.74 g/mol
LogP4.61
Rot. Bonds3

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),31,33,35-nonadecaene-6,15,24-trisulfonic 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),31,33,35-nonadecaene-6,15,24-trisulfonic acid (PubChem CID 135490992) has the molecular formula C32H18N8O9S3 and a molecular weight of 754.74 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),31,33,35-nonadecaene-6,15,24-trisulfonic acid.

Molecular Properties

Compound Name2,11,20,29,37,38,39,40-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),31,33,35-nonadecaene-6,15,24-trisulfonic acid
PubChem CID135490992
Molecular FormulaC32H18N8O9S3
Molecular Weight754.74 g/mol
Exact Mass754.04
IUPAC Name2,11,20,29,37,38,39,40-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),31,33,35-nonadecaene-6,15,24-trisulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(S(=O)(=O)O)cc41)-c1ccccc1-3)c1ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C32H18N8O9S3/c41-50(42,43)14-5-8-19-22(11-14)31-36-27(19)34-25-17-3-1-2-4-18(17)26(33-25)35-30-23-12-15(51(44,45)46)6-9-20(23)28(37-30)39-32-24-13-16(52(47,48)49)7-10-21(24)29(38-31)40-32/h1-13H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,33,34,35,36,37,38,39,40)
InChIKeyBPRBTAVBJPYVGR-UHFFFAOYSA-N
XLogP4.61
TPSA272.03 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.74
LogP ≤ 54.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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),31,33,35-nonadecaene-6,15,24-trisulfonic acid with MolForge

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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),31,33,35-nonadecaene-6,15,24-trisulfonic 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),31,33,35-nonadecaene-6,15,24-trisulfonic acid (CID 135490992) 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),31,33,35-nonadecaene-6,15,24-trisulfonic 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),31,33,35-nonadecaene-6,15,24-trisulfonic 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),31,33,35-nonadecaene-6,15,24-trisulfonic acid is O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(S(=O)(=O)O)cc41)-c1ccccc1-3)c1ccc(S(=O)(=O)O)cc21.
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),31,33,35-nonadecaene-6,15,24-trisulfonic acid?
The InChIKey is BPRBTAVBJPYVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N8O9S3/c41-50(42,43)14-5-8-19-22(11-14)31-36-27(19)34-25-17-3-1-2-4-18(17)26(33-25)35-30-23-12-15(51(44,45)46)6-9-20(23)28(37-30)39-32-24-13-16(52(47,48)49)7-10-21(24)29(38-31)40-32/h1-13H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(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),31,33,35-nonadecaene-6,15,24-trisulfonic 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),31,33,35-nonadecaene-6,15,24-trisulfonic acid has a molecular weight of 754.74 g/mol, XLogP of 4.61, 3 rotatable bonds, 5 hydrogen bond donors, and 12 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),31,33,35-nonadecaene-6,15,24-trisulfonic acid is sourced from PubChem (CID 135490992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).