3-[(7Z,11Z,16Z)-14-(2-carboxylatoethyl)-5,20-bis(ethenyl)-3-hydroxy-4,9,15,19-tetramethyl-2-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,6(24),7,9,11,13(22),14,16,18-decaen-10-yl]propanoate;hydron;iron(2+);bis(pyridine)

C43H42FeN6O6 — CID 135754307

About 3-[(7Z,11Z,16Z)-14-(2-carboxylatoethyl)-5,20-bis(ethenyl)-3-hydroxy-4,9,15,19-tetramethyl-2-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,6(24),7,9,11,13(22),14,16,18-decaen-10-yl]propanoate;hydron;iron(2+);bis(pyridine)

3-[(7Z,11Z,16Z)-14-(2-carboxylatoethyl)-5,20-bis(ethenyl)-3-hydroxy-4,9,15,19-tetramethyl-2-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,6(24),7,9,11,13(22),14,16,18-decaen-10-yl]propanoate;hydron;iron(2+);bis(pyridine) (PubChem CID 135754307) has the molecular formula C43H42FeN6O6 and a molecular weight of 794.69 g/mol. Its IUPAC name is 3-[(7Z,11Z,16Z)-14-(2-carboxylatoethyl)-5,20-bis(ethenyl)-3-hydroxy-4,9,15,19-tetramethyl-2-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,6(24),7,9,11,13(22),14,16,18-decaen-10-yl]propanoate;hydron;iron(2+);bis(pyridine).

Molecular Properties

• Compound Name: 3-[(7Z,11Z,16Z)-14-(2-carboxylatoethyl)-5,20-bis(ethenyl)-3-hydroxy-4,9,15,19-tetramethyl-2-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,6(24),7,9,11,13(22),14,16,18-decaen-10-yl]propanoate;hydron;iron(2+);bis(pyridine)
• PubChem CID: 135754307
• Molecular Formula: C43H42FeN6O6
• Molecular Weight: 794.69 g/mol
• Exact Mass: 794.25
• IUPAC Name: 3-[(7Z,11Z,16Z)-14-(2-carboxylatoethyl)-5,20-bis(ethenyl)-3-hydroxy-4,9,15,19-tetramethyl-2-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,6(24),7,9,11,13(22),14,16,18-decaen-10-yl]propanoate;hydron;iron(2+);bis(pyridine)
• SMILES: C=CC1=C(C)C2(O)N=C1/C=c1\[n-]/c(c(CCC(=O)[O-])c1C)=C\C1=N/C(=C\c3[n-]c(c(C=C)c3C)O2)C(C)=C1CCC(=O)[O-].[Fe+2].[H+].[H+].c1ccncc1.c1ccncc1
• InChI: InChI=1S/C33H34N4O6.2C5H5N.Fe/c1-7-20-16(3)26-13-24-17(4)22(9-11-30(38)39)27(34-24)15-28-23(10-12-31(40)41)18(5)25(35-28)14-29-21(8-2)19(6)33(42,37-29)43-32(20)36-26;2*1-2-4-6-5-3-1;/h7-8,13-15,42H,1-2,9-12H2,3-6H3,(H4,34,35,36,37,38,39,40,41);2*1-5H;/q;;;+2/p-2
• InChIKey: PPRKNKUFAWBGMY-UHFFFAOYSA-L
• XLogP: 2.83
• TPSA: 188.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	794.69
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(7Z,11Z,16Z)-14-(2-carboxylatoethyl)-5,20-bis(ethenyl)-3-hydroxy-4,9,15,19-tetramethyl-2-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,6(24),7,9,11,13(22),14,16,18-decaen-10-yl]propanoate;hydron;iron(2+);bis(pyridine)?

The IUPAC name of 3-[(7Z,11Z,16Z)-14-(2-carboxylatoethyl)-5,20-bis(ethenyl)-3-hydroxy-4,9,15,19-tetramethyl-2-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,6(24),7,9,11,13(22),14,16,18-decaen-10-yl]propanoate;hydron;iron(2+);bis(pyridine) (CID 135754307) is 3-[(7Z,11Z,16Z)-14-(2-carboxylatoethyl)-5,20-bis(ethenyl)-3-hydroxy-4,9,15,19-tetramethyl-2-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,6(24),7,9,11,13(22),14,16,18-decaen-10-yl]propanoate;hydron;iron(2+);bis(pyridine).

What is the SMILES notation for 3-[(7Z,11Z,16Z)-14-(2-carboxylatoethyl)-5,20-bis(ethenyl)-3-hydroxy-4,9,15,19-tetramethyl-2-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,6(24),7,9,11,13(22),14,16,18-decaen-10-yl]propanoate;hydron;iron(2+);bis(pyridine)?

The canonical SMILES for 3-[(7Z,11Z,16Z)-14-(2-carboxylatoethyl)-5,20-bis(ethenyl)-3-hydroxy-4,9,15,19-tetramethyl-2-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,6(24),7,9,11,13(22),14,16,18-decaen-10-yl]propanoate;hydron;iron(2+);bis(pyridine) is C=CC1=C(C)C2(O)N=C1/C=c1\[n-]/c(c(CCC(=O)[O-])c1C)=C\C1=N/C(=C\c3[n-]c(c(C=C)c3C)O2)C(C)=C1CCC(=O)[O-].[Fe+2].[H+].[H+].c1ccncc1.c1ccncc1.

What is the InChIKey of 3-[(7Z,11Z,16Z)-14-(2-carboxylatoethyl)-5,20-bis(ethenyl)-3-hydroxy-4,9,15,19-tetramethyl-2-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,6(24),7,9,11,13(22),14,16,18-decaen-10-yl]propanoate;hydron;iron(2+);bis(pyridine)?

The InChIKey is PPRKNKUFAWBGMY-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H34N4O6.2C5H5N.Fe/c1-7-20-16(3)26-13-24-17(4)22(9-11-30(38)39)27(34-24)15-28-23(10-12-31(40)41)18(5)25(35-28)14-29-21(8-2)19(6)33(42,37-29)43-32(20)36-26;2*1-2-4-6-5-3-1;/h7-8,13-15,42H,1-2,9-12H2,3-6H3,(H4,34,35,36,37,38,39,40,41);2*1-5H;/q;;;+2/p-2.

What are the key properties of 3-[(7Z,11Z,16Z)-14-(2-carboxylatoethyl)-5,20-bis(ethenyl)-3-hydroxy-4,9,15,19-tetramethyl-2-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,6(24),7,9,11,13(22),14,16,18-decaen-10-yl]propanoate;hydron;iron(2+);bis(pyridine)?

3-[(7Z,11Z,16Z)-14-(2-carboxylatoethyl)-5,20-bis(ethenyl)-3-hydroxy-4,9,15,19-tetramethyl-2-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,6(24),7,9,11,13(22),14,16,18-decaen-10-yl]propanoate;hydron;iron(2+);bis(pyridine) has a molecular weight of 794.69 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7Z,11Z,16Z)-14-(2-carboxylatoethyl)-5,20-bis(ethenyl)-3-hydroxy-4,9,15,19-tetramethyl-2-oxa-22,24-diaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,6(24),7,9,11,13(22),14,16,18-decaen-10-yl]propanoate;hydron;iron(2+);bis(pyridine) is sourced from PubChem (CID 135754307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).