6-[[(4E,6E,8Z)-17,44,44-trimethyl-23,31-dioxo-14,41-disulfo-10-(3-sulfopropyl)-10,24,30-triaza-37-azoniapentacyclo[35.7.0.09,17.011,16.038,43]tetratetraconta-1(37),2,4,6,8,11(16),12,14,38(43),39,41-undecaene-29-carbonyl]amino]hexanoic acid

C53H74N5O14S3+ — CID 173381920

About 6-[[(4E,6E,8Z)-17,44,44-trimethyl-23,31-dioxo-14,41-disulfo-10-(3-sulfopropyl)-10,24,30-triaza-37-azoniapentacyclo[35.7.0.09,17.011,16.038,43]tetratetraconta-1(37),2,4,6,8,11(16),12,14,38(43),39,41-undecaene-29-carbonyl]amino]hexanoic acid

6-[[(4E,6E,8Z)-17,44,44-trimethyl-23,31-dioxo-14,41-disulfo-10-(3-sulfopropyl)-10,24,30-triaza-37-azoniapentacyclo[35.7.0.09,17.011,16.038,43]tetratetraconta-1(37),2,4,6,8,11(16),12,14,38(43),39,41-undecaene-29-carbonyl]amino]hexanoic acid (PubChem CID 173381920) has the molecular formula C53H74N5O14S3+ and a molecular weight of 1101.40 g/mol. Its IUPAC name is 6-[[(4E,6E,8Z)-17,44,44-trimethyl-23,31-dioxo-14,41-disulfo-10-(3-sulfopropyl)-10,24,30-triaza-37-azoniapentacyclo[35.7.0.09,17.011,16.038,43]tetratetraconta-1(37),2,4,6,8,11(16),12,14,38(43),39,41-undecaene-29-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[(4E,6E,8Z)-17,44,44-trimethyl-23,31-dioxo-14,41-disulfo-10-(3-sulfopropyl)-10,24,30-triaza-37-azoniapentacyclo[35.7.0.09,17.011,16.038,43]tetratetraconta-1(37),2,4,6,8,11(16),12,14,38(43),39,41-undecaene-29-carbonyl]amino]hexanoic acid
• PubChem CID: 173381920
• Molecular Formula: C53H74N5O14S3+
• Molecular Weight: 1101.40 g/mol
• Exact Mass: 1100.44
• IUPAC Name: 6-[[(4E,6E,8Z)-17,44,44-trimethyl-23,31-dioxo-14,41-disulfo-10-(3-sulfopropyl)-10,24,30-triaza-37-azoniapentacyclo[35.7.0.09,17.011,16.038,43]tetratetraconta-1(37),2,4,6,8,11(16),12,14,38(43),39,41-undecaene-29-carbonyl]amino]hexanoic acid
• SMILES: CC1(C)C2=[N+](CCCCCC(=O)NC(C(=O)NCCCCCC(=O)O)CCCCNC(=O)CCCCCC3(C)/C(=C/C=C/C=C/C=C2)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc23)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C53H73N5O14S3/c1-52(2)41-37-39(74(67,68)69)27-29-44(41)57-34-19-9-13-25-49(60)56-43(51(63)55-33-17-8-14-26-50(61)62)21-15-18-32-54-48(59)24-12-7-16-31-53(3)42-38-40(75(70,71)72)28-30-45(42)58(35-20-36-73(64,65)66)47(53)23-11-6-4-5-10-22-46(52)57/h4-6,10-11,22-23,27-30,37-38,43H,7-9,12-21,24-26,31-36H2,1-3H3,(H6-,54,55,56,59,60,61,62,63,64,65,66,67,68,69,70,71,72)/p+1
• InChIKey: GNXLKCJAGIVRSH-UHFFFAOYSA-O
• XLogP: 7.22
• TPSA: 293.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1101.40
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(4E,6E,8Z)-17,44,44-trimethyl-23,31-dioxo-14,41-disulfo-10-(3-sulfopropyl)-10,24,30-triaza-37-azoniapentacyclo[35.7.0.09,17.011,16.038,43]tetratetraconta-1(37),2,4,6,8,11(16),12,14,38(43),39,41-undecaene-29-carbonyl]amino]hexanoic acid?

The IUPAC name of 6-[[(4E,6E,8Z)-17,44,44-trimethyl-23,31-dioxo-14,41-disulfo-10-(3-sulfopropyl)-10,24,30-triaza-37-azoniapentacyclo[35.7.0.09,17.011,16.038,43]tetratetraconta-1(37),2,4,6,8,11(16),12,14,38(43),39,41-undecaene-29-carbonyl]amino]hexanoic acid (CID 173381920) is 6-[[(4E,6E,8Z)-17,44,44-trimethyl-23,31-dioxo-14,41-disulfo-10-(3-sulfopropyl)-10,24,30-triaza-37-azoniapentacyclo[35.7.0.09,17.011,16.038,43]tetratetraconta-1(37),2,4,6,8,11(16),12,14,38(43),39,41-undecaene-29-carbonyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[(4E,6E,8Z)-17,44,44-trimethyl-23,31-dioxo-14,41-disulfo-10-(3-sulfopropyl)-10,24,30-triaza-37-azoniapentacyclo[35.7.0.09,17.011,16.038,43]tetratetraconta-1(37),2,4,6,8,11(16),12,14,38(43),39,41-undecaene-29-carbonyl]amino]hexanoic acid?

The canonical SMILES for 6-[[(4E,6E,8Z)-17,44,44-trimethyl-23,31-dioxo-14,41-disulfo-10-(3-sulfopropyl)-10,24,30-triaza-37-azoniapentacyclo[35.7.0.09,17.011,16.038,43]tetratetraconta-1(37),2,4,6,8,11(16),12,14,38(43),39,41-undecaene-29-carbonyl]amino]hexanoic acid is CC1(C)C2=[N+](CCCCCC(=O)NC(C(=O)NCCCCCC(=O)O)CCCCNC(=O)CCCCCC3(C)/C(=C/C=C/C=C/C=C2)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc23)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 6-[[(4E,6E,8Z)-17,44,44-trimethyl-23,31-dioxo-14,41-disulfo-10-(3-sulfopropyl)-10,24,30-triaza-37-azoniapentacyclo[35.7.0.09,17.011,16.038,43]tetratetraconta-1(37),2,4,6,8,11(16),12,14,38(43),39,41-undecaene-29-carbonyl]amino]hexanoic acid?

The InChIKey is GNXLKCJAGIVRSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H73N5O14S3/c1-52(2)41-37-39(74(67,68)69)27-29-44(41)57-34-19-9-13-25-49(60)56-43(51(63)55-33-17-8-14-26-50(61)62)21-15-18-32-54-48(59)24-12-7-16-31-53(3)42-38-40(75(70,71)72)28-30-45(42)58(35-20-36-73(64,65)66)47(53)23-11-6-4-5-10-22-46(52)57/h4-6,10-11,22-23,27-30,37-38,43H,7-9,12-21,24-26,31-36H2,1-3H3,(H6-,54,55,56,59,60,61,62,63,64,65,66,67,68,69,70,71,72)/p+1.

What are the key properties of 6-[[(4E,6E,8Z)-17,44,44-trimethyl-23,31-dioxo-14,41-disulfo-10-(3-sulfopropyl)-10,24,30-triaza-37-azoniapentacyclo[35.7.0.09,17.011,16.038,43]tetratetraconta-1(37),2,4,6,8,11(16),12,14,38(43),39,41-undecaene-29-carbonyl]amino]hexanoic acid?

6-[[(4E,6E,8Z)-17,44,44-trimethyl-23,31-dioxo-14,41-disulfo-10-(3-sulfopropyl)-10,24,30-triaza-37-azoniapentacyclo[35.7.0.09,17.011,16.038,43]tetratetraconta-1(37),2,4,6,8,11(16),12,14,38(43),39,41-undecaene-29-carbonyl]amino]hexanoic acid has a molecular weight of 1101.40 g/mol, XLogP of 7.22, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(4E,6E,8Z)-17,44,44-trimethyl-23,31-dioxo-14,41-disulfo-10-(3-sulfopropyl)-10,24,30-triaza-37-azoniapentacyclo[35.7.0.09,17.011,16.038,43]tetratetraconta-1(37),2,4,6,8,11(16),12,14,38(43),39,41-undecaene-29-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 173381920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).