24-methylsulfonyl-7,15,25,33-tetrakis(2-sulfoethylsulfamoyl)-16-(3-sulfopropylsulfonyl)-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]tetracontane-6-sulfonic acid

C44H84N12O30S12 — CID 173471070

IUPAC24-methylsulfonyl-7,15,25,33-tetrakis(2-sulfoethylsulfamoyl)-16-(3-sulfopropylsulfonyl)-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]tetracontane-6-sulfonic acid
SMILESCS(=O)(=O)C1CC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2CC1S(=O)(=O)NCCS(=O)(=O)O)C1CC(S(=O)(=O)NCCS(=O)(=O)O)CCC61)C1CC(S(=O)(=O)O)C(S(=O)(=O)NCCS(=O)(=O)O)CC51)C1CC(S(=O)(=O)NCCS(=O)(=O)O)C(S(=O)(=O)CCCS(=O)(=O)O)CC41
InChIInChI=1S/C44H84N12O30S12/c1-87(57,58)31-16-25-27(18-33(31)95(78,79)46-6-12-91(67,68)69)41-51-38-24-15-22(94(76,77)45-5-11-90(64,65)66)3-4-23(24)37(49-38)50-44-30-21-36(98(84,85)86)35(97(82,83)48-8-14-93(73,74)75)20-29(30)43(56-44)55-42-28-19-34(96(80,81)47-7-13-92(70,71)72)32(88(59,60)9-2-10-89(61,62)63)17-26(28)40(54-42)52-39(25)53-41/h22-56H,2-21H2,1H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,84,85,86)
InChIKeyNWTASFNDUOONCQ-UHFFFAOYSA-N
MW1646.01 g/mol
LogP-9.69
Rot. Bonds27

About 24-methylsulfonyl-7,15,25,33-tetrakis(2-sulfoethylsulfamoyl)-16-(3-sulfopropylsulfonyl)-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]tetracontane-6-sulfonic acid

24-methylsulfonyl-7,15,25,33-tetrakis(2-sulfoethylsulfamoyl)-16-(3-sulfopropylsulfonyl)-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]tetracontane-6-sulfonic acid (PubChem CID 173471070) has the molecular formula C44H84N12O30S12 and a molecular weight of 1646.01 g/mol. Its IUPAC name is 24-methylsulfonyl-7,15,25,33-tetrakis(2-sulfoethylsulfamoyl)-16-(3-sulfopropylsulfonyl)-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]tetracontane-6-sulfonic acid.

Molecular Properties

Compound Name24-methylsulfonyl-7,15,25,33-tetrakis(2-sulfoethylsulfamoyl)-16-(3-sulfopropylsulfonyl)-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]tetracontane-6-sulfonic acid
PubChem CID173471070
Molecular FormulaC44H84N12O30S12
Molecular Weight1646.01 g/mol
Exact Mass1644.21
IUPAC Name24-methylsulfonyl-7,15,25,33-tetrakis(2-sulfoethylsulfamoyl)-16-(3-sulfopropylsulfonyl)-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]tetracontane-6-sulfonic acid
SMILESCS(=O)(=O)C1CC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2CC1S(=O)(=O)NCCS(=O)(=O)O)C1CC(S(=O)(=O)NCCS(=O)(=O)O)CCC61)C1CC(S(=O)(=O)O)C(S(=O)(=O)NCCS(=O)(=O)O)CC51)C1CC(S(=O)(=O)NCCS(=O)(=O)O)C(S(=O)(=O)CCCS(=O)(=O)O)CC41
InChIInChI=1S/C44H84N12O30S12/c1-87(57,58)31-16-25-27(18-33(31)95(78,79)46-6-12-91(67,68)69)41-51-38-24-15-22(94(76,77)45-5-11-90(64,65)66)3-4-23(24)37(49-38)50-44-30-21-36(98(84,85)86)35(97(82,83)48-8-14-93(73,74)75)20-29(30)43(56-44)55-42-28-19-34(96(80,81)47-7-13-92(70,71)72)32(88(59,60)9-2-10-89(61,62)63)17-26(28)40(54-42)52-39(25)53-41/h22-56H,2-21H2,1H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,84,85,86)
InChIKeyNWTASFNDUOONCQ-UHFFFAOYSA-N
XLogP-9.69
TPSA675.42 Ų
H-Bond Donors18
H-Bond Acceptors32
Rotatable Bonds27
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001646.01
LogP ≤ 5-9.69
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 24-methylsulfonyl-7,15,25,33-tetrakis(2-sulfoethylsulfamoyl)-16-(3-sulfopropylsulfonyl)-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]tetracontane-6-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-methylsulfonyl-7,15,25,33-tetrakis(2-sulfoethylsulfamoyl)-16-(3-sulfopropylsulfonyl)-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]tetracontane-6-sulfonic acid?
The IUPAC name of 24-methylsulfonyl-7,15,25,33-tetrakis(2-sulfoethylsulfamoyl)-16-(3-sulfopropylsulfonyl)-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]tetracontane-6-sulfonic acid (CID 173471070) is 24-methylsulfonyl-7,15,25,33-tetrakis(2-sulfoethylsulfamoyl)-16-(3-sulfopropylsulfonyl)-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]tetracontane-6-sulfonic acid.
What is the SMILES notation for 24-methylsulfonyl-7,15,25,33-tetrakis(2-sulfoethylsulfamoyl)-16-(3-sulfopropylsulfonyl)-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]tetracontane-6-sulfonic acid?
The canonical SMILES for 24-methylsulfonyl-7,15,25,33-tetrakis(2-sulfoethylsulfamoyl)-16-(3-sulfopropylsulfonyl)-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]tetracontane-6-sulfonic acid is CS(=O)(=O)C1CC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2CC1S(=O)(=O)NCCS(=O)(=O)O)C1CC(S(=O)(=O)NCCS(=O)(=O)O)CCC61)C1CC(S(=O)(=O)O)C(S(=O)(=O)NCCS(=O)(=O)O)CC51)C1CC(S(=O)(=O)NCCS(=O)(=O)O)C(S(=O)(=O)CCCS(=O)(=O)O)CC41.
What is the InChIKey of 24-methylsulfonyl-7,15,25,33-tetrakis(2-sulfoethylsulfamoyl)-16-(3-sulfopropylsulfonyl)-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]tetracontane-6-sulfonic acid?
The InChIKey is NWTASFNDUOONCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H84N12O30S12/c1-87(57,58)31-16-25-27(18-33(31)95(78,79)46-6-12-91(67,68)69)41-51-38-24-15-22(94(76,77)45-5-11-90(64,65)66)3-4-23(24)37(49-38)50-44-30-21-36(98(84,85)86)35(97(82,83)48-8-14-93(73,74)75)20-29(30)43(56-44)55-42-28-19-34(96(80,81)47-7-13-92(70,71)72)32(88(59,60)9-2-10-89(61,62)63)17-26(28)40(54-42)52-39(25)53-41/h22-56H,2-21H2,1H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,84,85,86).
What are the key properties of 24-methylsulfonyl-7,15,25,33-tetrakis(2-sulfoethylsulfamoyl)-16-(3-sulfopropylsulfonyl)-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]tetracontane-6-sulfonic acid?
24-methylsulfonyl-7,15,25,33-tetrakis(2-sulfoethylsulfamoyl)-16-(3-sulfopropylsulfonyl)-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]tetracontane-6-sulfonic acid has a molecular weight of 1646.01 g/mol, XLogP of -9.69, 27 rotatable bonds, 18 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 24-methylsulfonyl-7,15,25,33-tetrakis(2-sulfoethylsulfamoyl)-16-(3-sulfopropylsulfonyl)-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]tetracontane-6-sulfonic acid is sourced from PubChem (CID 173471070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).