4-[[(1E,3Z)-12,36,36-trimethyl-18,23-dioxo-9-sulfo-5-(3-sulfopropyl)-33-(trioxidanylsulfanyl)-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid

C53H65N4O14S3+ — CID 173479481

About 4-[[(1E,3Z)-12,36,36-trimethyl-18,23-dioxo-9-sulfo-5-(3-sulfopropyl)-33-(trioxidanylsulfanyl)-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid

4-[[(1E,3Z)-12,36,36-trimethyl-18,23-dioxo-9-sulfo-5-(3-sulfopropyl)-33-(trioxidanylsulfanyl)-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid (PubChem CID 173479481) has the molecular formula C53H65N4O14S3+ and a molecular weight of 1078.32 g/mol. Its IUPAC name is 4-[[(1E,3Z)-12,36,36-trimethyl-18,23-dioxo-9-sulfo-5-(3-sulfopropyl)-33-(trioxidanylsulfanyl)-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(1E,3Z)-12,36,36-trimethyl-18,23-dioxo-9-sulfo-5-(3-sulfopropyl)-33-(trioxidanylsulfanyl)-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid
• PubChem CID: 173479481
• Molecular Formula: C53H65N4O14S3+
• Molecular Weight: 1078.32 g/mol
• Exact Mass: 1077.37
• IUPAC Name: 4-[[(1E,3Z)-12,36,36-trimethyl-18,23-dioxo-9-sulfo-5-(3-sulfopropyl)-33-(trioxidanylsulfanyl)-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid
• SMILES: CC1(C)C2=[N+](CCCCCC(=O)NCCNC(=O)CCCCCC3(C)/C(=C/C=C4\CCCC(=C4Oc4ccc(C(=O)O)cc4)C=C2)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc23)c2ccc(SOOO)cc21
• InChI: InChI=1S/C53H64N4O14S3/c1-52(2)42-34-40(72-71-70-62)22-24-44(42)56-31-9-5-7-15-49(59)55-30-29-54-48(58)14-6-4-8-28-53(3)43-35-41(74(66,67)68)23-25-45(43)57(32-11-33-73(63,64)65)47(53)27-19-37-13-10-12-36(18-26-46(52)56)50(37)69-39-20-16-38(17-21-39)51(60)61/h16-27,34-35H,4-15,28-33H2,1-3H3,(H5-,54,55,58,59,60,61,62,63,64,65,66,67,68)/p+1
• InChIKey: VTQQAMHFTAKOQW-UHFFFAOYSA-O
• XLogP: 9.13
• TPSA: 258.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1078.32
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(1E,3Z)-12,36,36-trimethyl-18,23-dioxo-9-sulfo-5-(3-sulfopropyl)-33-(trioxidanylsulfanyl)-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid?

The IUPAC name of 4-[[(1E,3Z)-12,36,36-trimethyl-18,23-dioxo-9-sulfo-5-(3-sulfopropyl)-33-(trioxidanylsulfanyl)-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid (CID 173479481) is 4-[[(1E,3Z)-12,36,36-trimethyl-18,23-dioxo-9-sulfo-5-(3-sulfopropyl)-33-(trioxidanylsulfanyl)-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid.

What is the SMILES notation for 4-[[(1E,3Z)-12,36,36-trimethyl-18,23-dioxo-9-sulfo-5-(3-sulfopropyl)-33-(trioxidanylsulfanyl)-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid?

The canonical SMILES for 4-[[(1E,3Z)-12,36,36-trimethyl-18,23-dioxo-9-sulfo-5-(3-sulfopropyl)-33-(trioxidanylsulfanyl)-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid is CC1(C)C2=[N+](CCCCCC(=O)NCCNC(=O)CCCCCC3(C)/C(=C/C=C4\CCCC(=C4Oc4ccc(C(=O)O)cc4)C=C2)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc23)c2ccc(SOOO)cc21.

What is the InChIKey of 4-[[(1E,3Z)-12,36,36-trimethyl-18,23-dioxo-9-sulfo-5-(3-sulfopropyl)-33-(trioxidanylsulfanyl)-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid?

The InChIKey is VTQQAMHFTAKOQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H64N4O14S3/c1-52(2)42-34-40(72-71-70-62)22-24-44(42)56-31-9-5-7-15-49(59)55-30-29-54-48(58)14-6-4-8-28-53(3)43-35-41(74(66,67)68)23-25-45(43)57(32-11-33-73(63,64)65)47(53)27-19-37-13-10-12-36(18-26-46(52)56)50(37)69-39-20-16-38(17-21-39)51(60)61/h16-27,34-35H,4-15,28-33H2,1-3H3,(H5-,54,55,58,59,60,61,62,63,64,65,66,67,68)/p+1.

What are the key properties of 4-[[(1E,3Z)-12,36,36-trimethyl-18,23-dioxo-9-sulfo-5-(3-sulfopropyl)-33-(trioxidanylsulfanyl)-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid?

4-[[(1E,3Z)-12,36,36-trimethyl-18,23-dioxo-9-sulfo-5-(3-sulfopropyl)-33-(trioxidanylsulfanyl)-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid has a molecular weight of 1078.32 g/mol, XLogP of 9.13, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1E,3Z)-12,36,36-trimethyl-18,23-dioxo-9-sulfo-5-(3-sulfopropyl)-33-(trioxidanylsulfanyl)-5,19,22-triaza-29-azoniahexacyclo[38.3.1.04,12.06,11.029,37.030,35]tetratetraconta-1,3,6(11),7,9,29(37),30(35),31,33,38,40(44)-undecaen-44-yl]oxy]benzoic acid is sourced from PubChem (CID 173479481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).