(4E,6Z)-27-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-15,42,42-trimethyl-21,29-dioxo-39-(trioxidanylsulfanyl)-8-[3-(trioxidanylsulfanyl)propyl]-8,22,28-triaza-35-azoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1(35),2,4,6,9(14),10,12,36(41),37,39-decaene-12-sulfonic acid

C55H75N6O16S3+ — CID 173479474

About (4E,6Z)-27-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-15,42,42-trimethyl-21,29-dioxo-39-(trioxidanylsulfanyl)-8-[3-(trioxidanylsulfanyl)propyl]-8,22,28-triaza-35-azoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1(35),2,4,6,9(14),10,12,36(41),37,39-decaene-12-sulfonic acid

(4E,6Z)-27-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-15,42,42-trimethyl-21,29-dioxo-39-(trioxidanylsulfanyl)-8-[3-(trioxidanylsulfanyl)propyl]-8,22,28-triaza-35-azoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1(35),2,4,6,9(14),10,12,36(41),37,39-decaene-12-sulfonic acid (PubChem CID 173479474) has the molecular formula C55H75N6O16S3+ and a molecular weight of 1172.43 g/mol. Its IUPAC name is (4E,6Z)-27-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-15,42,42-trimethyl-21,29-dioxo-39-(trioxidanylsulfanyl)-8-[3-(trioxidanylsulfanyl)propyl]-8,22,28-triaza-35-azoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1(35),2,4,6,9(14),10,12,36(41),37,39-decaene-12-sulfonic acid.

Molecular Properties

• Compound Name: (4E,6Z)-27-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-15,42,42-trimethyl-21,29-dioxo-39-(trioxidanylsulfanyl)-8-[3-(trioxidanylsulfanyl)propyl]-8,22,28-triaza-35-azoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1(35),2,4,6,9(14),10,12,36(41),37,39-decaene-12-sulfonic acid
• PubChem CID: 173479474
• Molecular Formula: C55H75N6O16S3+
• Molecular Weight: 1172.43 g/mol
• Exact Mass: 1171.44
• IUPAC Name: (4E,6Z)-27-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-15,42,42-trimethyl-21,29-dioxo-39-(trioxidanylsulfanyl)-8-[3-(trioxidanylsulfanyl)propyl]-8,22,28-triaza-35-azoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1(35),2,4,6,9(14),10,12,36(41),37,39-decaene-12-sulfonic acid
• SMILES: CC1(C)C2=[N+](CCCCCC(=O)NC(C(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)CCCCNC(=O)CCCCCC3(C)/C(=C/C=C/C=C2)N(CCCSOOO)c2ccc(S(=O)(=O)O)cc23)c2ccc(SOOO)cc21
• InChI: InChI=1S/C55H74N6O16S3/c1-54(2)41-37-39(79-77-75-69)25-27-44(41)59-34-17-7-11-23-49(63)58-43(53(67)57-33-15-6-12-24-52(66)73-61-50(64)29-30-51(61)65)19-13-16-32-56-48(62)22-10-5-14-31-55(3)42-38-40(80(70,71)72)26-28-45(42)60(35-18-36-78-76-74-68)47(55)21-9-4-8-20-46(54)59/h4,8-9,20-21,25-28,37-38,43H,5-7,10-19,22-24,29-36H2,1-3H3,(H5-,56,57,58,62,63,67,68,69,70,71,72)/p+1
• InChIKey: YWTKBBCYFFJYJG-UHFFFAOYSA-O
• XLogP: 8.55
• TPSA: 288.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1172.43
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-27-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-15,42,42-trimethyl-21,29-dioxo-39-(trioxidanylsulfanyl)-8-[3-(trioxidanylsulfanyl)propyl]-8,22,28-triaza-35-azoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1(35),2,4,6,9(14),10,12,36(41),37,39-decaene-12-sulfonic acid?

The IUPAC name of (4E,6Z)-27-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-15,42,42-trimethyl-21,29-dioxo-39-(trioxidanylsulfanyl)-8-[3-(trioxidanylsulfanyl)propyl]-8,22,28-triaza-35-azoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1(35),2,4,6,9(14),10,12,36(41),37,39-decaene-12-sulfonic acid (CID 173479474) is (4E,6Z)-27-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-15,42,42-trimethyl-21,29-dioxo-39-(trioxidanylsulfanyl)-8-[3-(trioxidanylsulfanyl)propyl]-8,22,28-triaza-35-azoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1(35),2,4,6,9(14),10,12,36(41),37,39-decaene-12-sulfonic acid.

What is the SMILES notation for (4E,6Z)-27-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-15,42,42-trimethyl-21,29-dioxo-39-(trioxidanylsulfanyl)-8-[3-(trioxidanylsulfanyl)propyl]-8,22,28-triaza-35-azoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1(35),2,4,6,9(14),10,12,36(41),37,39-decaene-12-sulfonic acid?

The canonical SMILES for (4E,6Z)-27-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-15,42,42-trimethyl-21,29-dioxo-39-(trioxidanylsulfanyl)-8-[3-(trioxidanylsulfanyl)propyl]-8,22,28-triaza-35-azoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1(35),2,4,6,9(14),10,12,36(41),37,39-decaene-12-sulfonic acid is CC1(C)C2=[N+](CCCCCC(=O)NC(C(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)CCCCNC(=O)CCCCCC3(C)/C(=C/C=C/C=C2)N(CCCSOOO)c2ccc(S(=O)(=O)O)cc23)c2ccc(SOOO)cc21.

What is the InChIKey of (4E,6Z)-27-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-15,42,42-trimethyl-21,29-dioxo-39-(trioxidanylsulfanyl)-8-[3-(trioxidanylsulfanyl)propyl]-8,22,28-triaza-35-azoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1(35),2,4,6,9(14),10,12,36(41),37,39-decaene-12-sulfonic acid?

The InChIKey is YWTKBBCYFFJYJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H74N6O16S3/c1-54(2)41-37-39(79-77-75-69)25-27-44(41)59-34-17-7-11-23-49(63)58-43(53(67)57-33-15-6-12-24-52(66)73-61-50(64)29-30-51(61)65)19-13-16-32-56-48(62)22-10-5-14-31-55(3)42-38-40(80(70,71)72)26-28-45(42)60(35-18-36-78-76-74-68)47(55)21-9-4-8-20-46(54)59/h4,8-9,20-21,25-28,37-38,43H,5-7,10-19,22-24,29-36H2,1-3H3,(H5-,56,57,58,62,63,67,68,69,70,71,72)/p+1.

What are the key properties of (4E,6Z)-27-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-15,42,42-trimethyl-21,29-dioxo-39-(trioxidanylsulfanyl)-8-[3-(trioxidanylsulfanyl)propyl]-8,22,28-triaza-35-azoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1(35),2,4,6,9(14),10,12,36(41),37,39-decaene-12-sulfonic acid?

(4E,6Z)-27-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-15,42,42-trimethyl-21,29-dioxo-39-(trioxidanylsulfanyl)-8-[3-(trioxidanylsulfanyl)propyl]-8,22,28-triaza-35-azoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1(35),2,4,6,9(14),10,12,36(41),37,39-decaene-12-sulfonic acid has a molecular weight of 1172.43 g/mol, XLogP of 8.55, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,6Z)-27-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-15,42,42-trimethyl-21,29-dioxo-39-(trioxidanylsulfanyl)-8-[3-(trioxidanylsulfanyl)propyl]-8,22,28-triaza-35-azoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1(35),2,4,6,9(14),10,12,36(41),37,39-decaene-12-sulfonic acid is sourced from PubChem (CID 173479474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).