3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid

C37H20N2O7S — CID 58766210

IUPAC3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid
SMILESCc1cc(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2ccccc2)C6=O)cc(S(=O)(=O)O)c1
InChIInChI=1S/C37H20N2O7S/c1-18-15-20(17-21(16-18)47(44,45)46)39-36(42)28-13-9-24-22-7-11-26-32-27(35(41)38(34(26)40)19-5-3-2-4-6-19)12-8-23(30(22)32)25-10-14-29(37(39)43)33(28)31(24)25/h2-17H,1H3,(H,44,45,46)
InChIKeyQWNSZSPELOWOSH-UHFFFAOYSA-N
MW636.64 g/mol
LogP6.89
Rot. Bonds3

About 3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid

3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid (PubChem CID 58766210) has the molecular formula C37H20N2O7S and a molecular weight of 636.64 g/mol. Its IUPAC name is 3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid
PubChem CID58766210
Molecular FormulaC37H20N2O7S
Molecular Weight636.64 g/mol
Exact Mass636.10
IUPAC Name3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid
SMILESCc1cc(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2ccccc2)C6=O)cc(S(=O)(=O)O)c1
InChIInChI=1S/C37H20N2O7S/c1-18-15-20(17-21(16-18)47(44,45)46)39-36(42)28-13-9-24-22-7-11-26-32-27(35(41)38(34(26)40)19-5-3-2-4-6-19)12-8-23(30(22)32)25-10-14-29(37(39)43)33(28)31(24)25/h2-17H,1H3,(H,44,45,46)
InChIKeyQWNSZSPELOWOSH-UHFFFAOYSA-N
XLogP6.89
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.64
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid?
The IUPAC name of 3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid (CID 58766210) is 3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid.
What is the SMILES notation for 3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid?
The canonical SMILES for 3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid is Cc1cc(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2ccccc2)C6=O)cc(S(=O)(=O)O)c1.
What is the InChIKey of 3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid?
The InChIKey is QWNSZSPELOWOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N2O7S/c1-18-15-20(17-21(16-18)47(44,45)46)39-36(42)28-13-9-24-22-7-11-26-32-27(35(41)38(34(26)40)19-5-3-2-4-6-19)12-8-23(30(22)32)25-10-14-29(37(39)43)33(28)31(24)25/h2-17H,1H3,(H,44,45,46).
What are the key properties of 3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid?
3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid has a molecular weight of 636.64 g/mol, XLogP of 6.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid is sourced from PubChem (CID 58766210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).