5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-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)-2-sulfonatophenoxy]benzenesulfonate

C38H20N2O11S2-2 — CID 59400460

IUPAC5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-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)-2-sulfonatophenoxy]benzenesulfonate
SMILESCc1ccc(Oc2ccc(N3C(=O)c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)C3=O)c86)C(=O)N(C)C7=O)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1
InChIInChI=1S/C38H22N2O11S2/c1-17-3-13-27(29(15-17)52(45,46)47)51-28-14-4-18(16-30(28)53(48,49)50)40-37(43)25-11-7-21-19-5-9-23-33-24(36(42)39(2)35(23)41)10-6-20(31(19)33)22-8-12-26(38(40)44)34(25)32(21)22/h3-16H,1-2H3,(H,45,46,47)(H,48,49,50)/p-2
InChIKeyYOGWAZXOFOOZBY-UHFFFAOYSA-L
MW744.71 g/mol
LogP5.67
Rot. Bonds5

About 5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-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)-2-sulfonatophenoxy]benzenesulfonate

5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-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)-2-sulfonatophenoxy]benzenesulfonate (PubChem CID 59400460) has the molecular formula C38H20N2O11S2-2 and a molecular weight of 744.71 g/mol. Its IUPAC name is 5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-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)-2-sulfonatophenoxy]benzenesulfonate.

Molecular Properties

Compound Name5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-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)-2-sulfonatophenoxy]benzenesulfonate
PubChem CID59400460
Molecular FormulaC38H20N2O11S2-2
Molecular Weight744.71 g/mol
Exact Mass744.05
IUPAC Name5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-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)-2-sulfonatophenoxy]benzenesulfonate
SMILESCc1ccc(Oc2ccc(N3C(=O)c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)C3=O)c86)C(=O)N(C)C7=O)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1
InChIInChI=1S/C38H22N2O11S2/c1-17-3-13-27(29(15-17)52(45,46)47)51-28-14-4-18(16-30(28)53(48,49)50)40-37(43)25-11-7-21-19-5-9-23-33-24(36(42)39(2)35(23)41)10-6-20(31(19)33)22-8-12-26(38(40)44)34(25)32(21)22/h3-16H,1-2H3,(H,45,46,47)(H,48,49,50)/p-2
InChIKeyYOGWAZXOFOOZBY-UHFFFAOYSA-L
XLogP5.67
TPSA198.39 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.71
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-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)-2-sulfonatophenoxy]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-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)-2-sulfonatophenoxy]benzenesulfonate?
The IUPAC name of 5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-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)-2-sulfonatophenoxy]benzenesulfonate (CID 59400460) is 5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-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)-2-sulfonatophenoxy]benzenesulfonate.
What is the SMILES notation for 5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-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)-2-sulfonatophenoxy]benzenesulfonate?
The canonical SMILES for 5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-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)-2-sulfonatophenoxy]benzenesulfonate is Cc1ccc(Oc2ccc(N3C(=O)c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)C3=O)c86)C(=O)N(C)C7=O)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.
What is the InChIKey of 5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-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)-2-sulfonatophenoxy]benzenesulfonate?
The InChIKey is YOGWAZXOFOOZBY-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H22N2O11S2/c1-17-3-13-27(29(15-17)52(45,46)47)51-28-14-4-18(16-30(28)53(48,49)50)40-37(43)25-11-7-21-19-5-9-23-33-24(36(42)39(2)35(23)41)10-6-20(31(19)33)22-8-12-26(38(40)44)34(25)32(21)22/h3-16H,1-2H3,(H,45,46,47)(H,48,49,50)/p-2.
What are the key properties of 5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-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)-2-sulfonatophenoxy]benzenesulfonate?
5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-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)-2-sulfonatophenoxy]benzenesulfonate has a molecular weight of 744.71 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(18-methyl-6,8,17,19-tetraoxo-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)-2-sulfonatophenoxy]benzenesulfonate is sourced from PubChem (CID 59400460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).