24-methylsulfonyl-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-2,4(9),5,7,10,13,15,17,19(39),21,23,25,27,30(37),31,33,35-heptadecaene-6-sulfonic acid

C33H24N8O5S2 — CID 72522829

IUPAC24-methylsulfonyl-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-2,4(9),5,7,10,13,15,17,19(39),21,23,25,27,30(37),31,33,35-heptadecaene-6-sulfonic acid
SMILESCS(=O)(=O)c1ccc2c3[nH]c(c2c1)NC1=NC(N=c2[nH]c(c4cc(S(=O)(=O)O)ccc24)=NC2N=C(N3)c3ccccc32)c2ccccc21
InChIInChI=1S/C33H24N8O5S2/c1-47(42,43)16-10-12-22-24(14-16)32-38-28-20-8-4-2-6-18(20)27(34-28)37-31-23-13-11-17(48(44,45)46)15-25(23)33(41-31)39-29-21-9-5-3-7-19(21)26(35-29)36-30(22)40-32/h2-15,27,29,40H,1H3,(H,34,38)(H,35,36)(H,37,39,41)(H,44,45,46)
InChIKeyHUIVYIPDVDOTCG-UHFFFAOYSA-N
MW676.74 g/mol
LogP3.99
Rot. Bonds2

About 24-methylsulfonyl-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-2,4(9),5,7,10,13,15,17,19(39),21,23,25,27,30(37),31,33,35-heptadecaene-6-sulfonic acid

24-methylsulfonyl-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-2,4(9),5,7,10,13,15,17,19(39),21,23,25,27,30(37),31,33,35-heptadecaene-6-sulfonic acid (PubChem CID 72522829) has the molecular formula C33H24N8O5S2 and a molecular weight of 676.74 g/mol. Its IUPAC name is 24-methylsulfonyl-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-2,4(9),5,7,10,13,15,17,19(39),21,23,25,27,30(37),31,33,35-heptadecaene-6-sulfonic acid.

Molecular Properties

Compound Name24-methylsulfonyl-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-2,4(9),5,7,10,13,15,17,19(39),21,23,25,27,30(37),31,33,35-heptadecaene-6-sulfonic acid
PubChem CID72522829
Molecular FormulaC33H24N8O5S2
Molecular Weight676.74 g/mol
Exact Mass676.13
IUPAC Name24-methylsulfonyl-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-2,4(9),5,7,10,13,15,17,19(39),21,23,25,27,30(37),31,33,35-heptadecaene-6-sulfonic acid
SMILESCS(=O)(=O)c1ccc2c3[nH]c(c2c1)NC1=NC(N=c2[nH]c(c4cc(S(=O)(=O)O)ccc24)=NC2N=C(N3)c3ccccc32)c2ccccc21
InChIInChI=1S/C33H24N8O5S2/c1-47(42,43)16-10-12-22-24(14-16)32-38-28-20-8-4-2-6-18(20)27(34-28)37-31-23-13-11-17(48(44,45)46)15-25(23)33(41-31)39-29-21-9-5-3-7-19(21)26(35-29)36-30(22)40-32/h2-15,27,29,40H,1H3,(H,34,38)(H,35,36)(H,37,39,41)(H,44,45,46)
InChIKeyHUIVYIPDVDOTCG-UHFFFAOYSA-N
XLogP3.99
TPSA193.59 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.74
LogP ≤ 53.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 24-methylsulfonyl-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-2,4(9),5,7,10,13,15,17,19(39),21,23,25,27,30(37),31,33,35-heptadecaene-6-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-methylsulfonyl-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-2,4(9),5,7,10,13,15,17,19(39),21,23,25,27,30(37),31,33,35-heptadecaene-6-sulfonic acid?
The IUPAC name of 24-methylsulfonyl-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-2,4(9),5,7,10,13,15,17,19(39),21,23,25,27,30(37),31,33,35-heptadecaene-6-sulfonic acid (CID 72522829) is 24-methylsulfonyl-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-2,4(9),5,7,10,13,15,17,19(39),21,23,25,27,30(37),31,33,35-heptadecaene-6-sulfonic acid.
What is the SMILES notation for 24-methylsulfonyl-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-2,4(9),5,7,10,13,15,17,19(39),21,23,25,27,30(37),31,33,35-heptadecaene-6-sulfonic acid?
The canonical SMILES for 24-methylsulfonyl-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-2,4(9),5,7,10,13,15,17,19(39),21,23,25,27,30(37),31,33,35-heptadecaene-6-sulfonic acid is CS(=O)(=O)c1ccc2c3[nH]c(c2c1)NC1=NC(N=c2[nH]c(c4cc(S(=O)(=O)O)ccc24)=NC2N=C(N3)c3ccccc32)c2ccccc21.
What is the InChIKey of 24-methylsulfonyl-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-2,4(9),5,7,10,13,15,17,19(39),21,23,25,27,30(37),31,33,35-heptadecaene-6-sulfonic acid?
The InChIKey is HUIVYIPDVDOTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N8O5S2/c1-47(42,43)16-10-12-22-24(14-16)32-38-28-20-8-4-2-6-18(20)27(34-28)37-31-23-13-11-17(48(44,45)46)15-25(23)33(41-31)39-29-21-9-5-3-7-19(21)26(35-29)36-30(22)40-32/h2-15,27,29,40H,1H3,(H,34,38)(H,35,36)(H,37,39,41)(H,44,45,46).
What are the key properties of 24-methylsulfonyl-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-2,4(9),5,7,10,13,15,17,19(39),21,23,25,27,30(37),31,33,35-heptadecaene-6-sulfonic acid?
24-methylsulfonyl-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-2,4(9),5,7,10,13,15,17,19(39),21,23,25,27,30(37),31,33,35-heptadecaene-6-sulfonic acid has a molecular weight of 676.74 g/mol, XLogP of 3.99, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 24-methylsulfonyl-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-2,4(9),5,7,10,13,15,17,19(39),21,23,25,27,30(37),31,33,35-heptadecaene-6-sulfonic acid is sourced from PubChem (CID 72522829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).