4-ethyl-2-[7,7,9,19,19-pentamethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl]benzoic acid

C34H36N2O6S — CID 130358223

IUPAC4-ethyl-2-[7,7,9,19,19-pentamethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl]benzoic acid
SMILESCCc1ccc(C(=O)O)c(C2=c3cc4c(cc3Oc3cc5c(cc32)C(CS(=O)(=O)O)CC(C)(C)N5)=NC(C)(C)C=C4C)c1
InChIInChI=1S/C34H36N2O6S/c1-7-19-8-9-21(32(37)38)24(10-19)31-25-11-22-18(2)15-33(3,4)35-27(22)13-29(25)42-30-14-28-23(12-26(30)31)20(17-43(39,40)41)16-34(5,6)36-28/h8-15,20,36H,7,16-17H2,1-6H3,(H,37,38)(H,39,40,41)
InChIKeyGMZOTPWOIHPLPL-UHFFFAOYSA-N
MW600.74 g/mol
LogP5.68
Rot. Bonds5

About 4-ethyl-2-[7,7,9,19,19-pentamethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl]benzoic acid

4-ethyl-2-[7,7,9,19,19-pentamethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl]benzoic acid (PubChem CID 130358223) has the molecular formula C34H36N2O6S and a molecular weight of 600.74 g/mol. Its IUPAC name is 4-ethyl-2-[7,7,9,19,19-pentamethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl]benzoic acid.

Molecular Properties

Compound Name4-ethyl-2-[7,7,9,19,19-pentamethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl]benzoic acid
PubChem CID130358223
Molecular FormulaC34H36N2O6S
Molecular Weight600.74 g/mol
Exact Mass600.23
IUPAC Name4-ethyl-2-[7,7,9,19,19-pentamethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl]benzoic acid
SMILESCCc1ccc(C(=O)O)c(C2=c3cc4c(cc3Oc3cc5c(cc32)C(CS(=O)(=O)O)CC(C)(C)N5)=NC(C)(C)C=C4C)c1
InChIInChI=1S/C34H36N2O6S/c1-7-19-8-9-21(32(37)38)24(10-19)31-25-11-22-18(2)15-33(3,4)35-27(22)13-29(25)42-30-14-28-23(12-26(30)31)20(17-43(39,40)41)16-34(5,6)36-28/h8-15,20,36H,7,16-17H2,1-6H3,(H,37,38)(H,39,40,41)
InChIKeyGMZOTPWOIHPLPL-UHFFFAOYSA-N
XLogP5.68
TPSA125.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.74
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-ethyl-2-[7,7,9,19,19-pentamethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl]benzoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[7,7,9,19,19-pentamethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl]benzoic acid?
The IUPAC name of 4-ethyl-2-[7,7,9,19,19-pentamethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl]benzoic acid (CID 130358223) is 4-ethyl-2-[7,7,9,19,19-pentamethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl]benzoic acid.
What is the SMILES notation for 4-ethyl-2-[7,7,9,19,19-pentamethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl]benzoic acid?
The canonical SMILES for 4-ethyl-2-[7,7,9,19,19-pentamethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl]benzoic acid is CCc1ccc(C(=O)O)c(C2=c3cc4c(cc3Oc3cc5c(cc32)C(CS(=O)(=O)O)CC(C)(C)N5)=NC(C)(C)C=C4C)c1.
What is the InChIKey of 4-ethyl-2-[7,7,9,19,19-pentamethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl]benzoic acid?
The InChIKey is GMZOTPWOIHPLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O6S/c1-7-19-8-9-21(32(37)38)24(10-19)31-25-11-22-18(2)15-33(3,4)35-27(22)13-29(25)42-30-14-28-23(12-26(30)31)20(17-43(39,40)41)16-34(5,6)36-28/h8-15,20,36H,7,16-17H2,1-6H3,(H,37,38)(H,39,40,41).
What are the key properties of 4-ethyl-2-[7,7,9,19,19-pentamethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl]benzoic acid?
4-ethyl-2-[7,7,9,19,19-pentamethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl]benzoic acid has a molecular weight of 600.74 g/mol, XLogP of 5.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[7,7,9,19,19-pentamethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl]benzoic acid is sourced from PubChem (CID 130358223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).