13-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(3-sulfopropyl)-2H-imidazol-2-yl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4-sulfonic acid

C41H53N5O11S2 — CID 122591619

About 13-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(3-sulfopropyl)-2H-imidazol-2-yl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4-sulfonic acid

13-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(3-sulfopropyl)-2H-imidazol-2-yl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4-sulfonic acid (PubChem CID 122591619) has the molecular formula C41H53N5O11S2 and a molecular weight of 856.03 g/mol. Its IUPAC name is 13-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(3-sulfopropyl)-2H-imidazol-2-yl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4-sulfonic acid.

Molecular Properties

• Compound Name: 13-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(3-sulfopropyl)-2H-imidazol-2-yl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4-sulfonic acid
• PubChem CID: 122591619
• Molecular Formula: C41H53N5O11S2
• Molecular Weight: 856.03 g/mol
• Exact Mass: 855.32
• IUPAC Name: 13-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(3-sulfopropyl)-2H-imidazol-2-yl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4-sulfonic acid
• SMILES: CC1CC(C)(C)Nc2cc3c(cc21)C(C1N(CCCCCC(=O)ON2C(=O)CCC2=O)C=CN1CCCS(=O)(=O)O)=c1cc2c(c(S(=O)(=O)O)c1O3)=NC(C)(C)CC2C
• InChI: InChI=1S/C41H53N5O11S2/c1-24-22-40(3,4)42-30-21-31-28(19-26(24)30)35(29-20-27-25(2)23-41(5,6)43-36(27)38(37(29)56-31)59(53,54)55)39-44(16-17-45(39)15-10-18-58(50,51)52)14-9-7-8-11-34(49)57-46-32(47)12-13-33(46)48/h16-17,19-21,24-25,39,42H,7-15,18,22-23H2,1-6H3,(H,50,51,52)(H,53,54,55)
• InChIKey: VLAWLNVEVBQMJH-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 212.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.03
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(3-sulfopropyl)-2H-imidazol-2-yl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4-sulfonic acid?

The IUPAC name of 13-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(3-sulfopropyl)-2H-imidazol-2-yl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4-sulfonic acid (CID 122591619) is 13-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(3-sulfopropyl)-2H-imidazol-2-yl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4-sulfonic acid.

What is the SMILES notation for 13-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(3-sulfopropyl)-2H-imidazol-2-yl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4-sulfonic acid?

The canonical SMILES for 13-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(3-sulfopropyl)-2H-imidazol-2-yl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4-sulfonic acid is CC1CC(C)(C)Nc2cc3c(cc21)C(C1N(CCCCCC(=O)ON2C(=O)CCC2=O)C=CN1CCCS(=O)(=O)O)=c1cc2c(c(S(=O)(=O)O)c1O3)=NC(C)(C)CC2C.

What is the InChIKey of 13-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(3-sulfopropyl)-2H-imidazol-2-yl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4-sulfonic acid?

The InChIKey is VLAWLNVEVBQMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N5O11S2/c1-24-22-40(3,4)42-30-21-31-28(19-26(24)30)35(29-20-27-25(2)23-41(5,6)43-36(27)38(37(29)56-31)59(53,54)55)39-44(16-17-45(39)15-10-18-58(50,51)52)14-9-7-8-11-34(49)57-46-32(47)12-13-33(46)48/h16-17,19-21,24-25,39,42H,7-15,18,22-23H2,1-6H3,(H,50,51,52)(H,53,54,55).

What are the key properties of 13-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(3-sulfopropyl)-2H-imidazol-2-yl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4-sulfonic acid?

13-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(3-sulfopropyl)-2H-imidazol-2-yl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4-sulfonic acid has a molecular weight of 856.03 g/mol, XLogP of 4.70, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(3-sulfopropyl)-2H-imidazol-2-yl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4-sulfonic acid is sourced from PubChem (CID 122591619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).