(2E,4E,6Z)-24-(5-carboxypentyl)-15,40,40-trimethyl-21,27-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,26-triaza-33-azoniapentacyclo[31.7.0.07,15.09,14.034,39]tetraconta-1(33),2,4,6,9(14),10,12,34(39),35,37-decaene-37-sulfonate

C48H66N4O13S3 — CID 59855438

About (2E,4E,6Z)-24-(5-carboxypentyl)-15,40,40-trimethyl-21,27-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,26-triaza-33-azoniapentacyclo[31.7.0.07,15.09,14.034,39]tetraconta-1(33),2,4,6,9(14),10,12,34(39),35,37-decaene-37-sulfonate

(2E,4E,6Z)-24-(5-carboxypentyl)-15,40,40-trimethyl-21,27-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,26-triaza-33-azoniapentacyclo[31.7.0.07,15.09,14.034,39]tetraconta-1(33),2,4,6,9(14),10,12,34(39),35,37-decaene-37-sulfonate (PubChem CID 59855438) has the molecular formula C48H66N4O13S3 and a molecular weight of 1003.27 g/mol. Its IUPAC name is (2E,4E,6Z)-24-(5-carboxypentyl)-15,40,40-trimethyl-21,27-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,26-triaza-33-azoniapentacyclo[31.7.0.07,15.09,14.034,39]tetraconta-1(33),2,4,6,9(14),10,12,34(39),35,37-decaene-37-sulfonate.

Molecular Properties

• Compound Name: (2E,4E,6Z)-24-(5-carboxypentyl)-15,40,40-trimethyl-21,27-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,26-triaza-33-azoniapentacyclo[31.7.0.07,15.09,14.034,39]tetraconta-1(33),2,4,6,9(14),10,12,34(39),35,37-decaene-37-sulfonate
• PubChem CID: 59855438
• Molecular Formula: C48H66N4O13S3
• Molecular Weight: 1003.27 g/mol
• Exact Mass: 1002.38
• IUPAC Name: (2E,4E,6Z)-24-(5-carboxypentyl)-15,40,40-trimethyl-21,27-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,26-triaza-33-azoniapentacyclo[31.7.0.07,15.09,14.034,39]tetraconta-1(33),2,4,6,9(14),10,12,34(39),35,37-decaene-37-sulfonate
• SMILES: CC1(C)C2=[N+](CCCCCC(=O)NCC(CCCCCC(=O)O)CNC(=O)CCCCCC3(C)/C(=C/C=C/C=C/2)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc23)c2ccc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C48H66N4O13S3/c1-47(2)38-31-36(67(60,61)62)23-25-40(38)51-28-15-7-12-21-45(54)50-34-35(17-8-4-13-22-46(55)56)33-49-44(53)20-11-6-14-27-48(3)39-32-37(68(63,64)65)24-26-41(39)52(29-16-30-66(57,58)59)43(48)19-10-5-9-18-42(47)51/h5,9-10,18-19,23-26,31-32,35H,4,6-8,11-17,20-22,27-30,33-34H2,1-3H3,(H5-,49,50,53,54,55,56,57,58,59,60,61,62,63,64,65)
• InChIKey: IGCYTLFBYFWIFC-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 267.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.27
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	5
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 (2E,4E,6Z)-24-(5-carboxypentyl)-15,40,40-trimethyl-21,27-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,26-triaza-33-azoniapentacyclo[31.7.0.07,15.09,14.034,39]tetraconta-1(33),2,4,6,9(14),10,12,34(39),35,37-decaene-37-sulfonate?

The IUPAC name of (2E,4E,6Z)-24-(5-carboxypentyl)-15,40,40-trimethyl-21,27-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,26-triaza-33-azoniapentacyclo[31.7.0.07,15.09,14.034,39]tetraconta-1(33),2,4,6,9(14),10,12,34(39),35,37-decaene-37-sulfonate (CID 59855438) is (2E,4E,6Z)-24-(5-carboxypentyl)-15,40,40-trimethyl-21,27-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,26-triaza-33-azoniapentacyclo[31.7.0.07,15.09,14.034,39]tetraconta-1(33),2,4,6,9(14),10,12,34(39),35,37-decaene-37-sulfonate.

What is the SMILES notation for (2E,4E,6Z)-24-(5-carboxypentyl)-15,40,40-trimethyl-21,27-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,26-triaza-33-azoniapentacyclo[31.7.0.07,15.09,14.034,39]tetraconta-1(33),2,4,6,9(14),10,12,34(39),35,37-decaene-37-sulfonate?

The canonical SMILES for (2E,4E,6Z)-24-(5-carboxypentyl)-15,40,40-trimethyl-21,27-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,26-triaza-33-azoniapentacyclo[31.7.0.07,15.09,14.034,39]tetraconta-1(33),2,4,6,9(14),10,12,34(39),35,37-decaene-37-sulfonate is CC1(C)C2=[N+](CCCCCC(=O)NCC(CCCCCC(=O)O)CNC(=O)CCCCCC3(C)/C(=C/C=C/C=C/2)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc23)c2ccc(S(=O)(=O)[O-])cc21.

What is the InChIKey of (2E,4E,6Z)-24-(5-carboxypentyl)-15,40,40-trimethyl-21,27-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,26-triaza-33-azoniapentacyclo[31.7.0.07,15.09,14.034,39]tetraconta-1(33),2,4,6,9(14),10,12,34(39),35,37-decaene-37-sulfonate?

The InChIKey is IGCYTLFBYFWIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66N4O13S3/c1-47(2)38-31-36(67(60,61)62)23-25-40(38)51-28-15-7-12-21-45(54)50-34-35(17-8-4-13-22-46(55)56)33-49-44(53)20-11-6-14-27-48(3)39-32-37(68(63,64)65)24-26-41(39)52(29-16-30-66(57,58)59)43(48)19-10-5-9-18-42(47)51/h5,9-10,18-19,23-26,31-32,35H,4,6-8,11-17,20-22,27-30,33-34H2,1-3H3,(H5-,49,50,53,54,55,56,57,58,59,60,61,62,63,64,65).

What are the key properties of (2E,4E,6Z)-24-(5-carboxypentyl)-15,40,40-trimethyl-21,27-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,26-triaza-33-azoniapentacyclo[31.7.0.07,15.09,14.034,39]tetraconta-1(33),2,4,6,9(14),10,12,34(39),35,37-decaene-37-sulfonate?

(2E,4E,6Z)-24-(5-carboxypentyl)-15,40,40-trimethyl-21,27-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,26-triaza-33-azoniapentacyclo[31.7.0.07,15.09,14.034,39]tetraconta-1(33),2,4,6,9(14),10,12,34(39),35,37-decaene-37-sulfonate has a molecular weight of 1003.27 g/mol, XLogP of 6.67, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6Z)-24-(5-carboxypentyl)-15,40,40-trimethyl-21,27-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,26-triaza-33-azoniapentacyclo[31.7.0.07,15.09,14.034,39]tetraconta-1(33),2,4,6,9(14),10,12,34(39),35,37-decaene-37-sulfonate is sourced from PubChem (CID 59855438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).