zinc 11,27-diethyl-4-methoxy-25-(3-methoxy-3-oxopropyl)-12,24,27,29-tetramethyl-7,16,28-triaza-26-azanidaheptacyclo[21.2.1.15,8.110,13.115,18.02,6.017,22]nonacosa-1(25),2,5(29),6,8,10(28),11,13,15,17(22),18,20,23-tridecaen-3-olate

C38H38N4O4Zn — CID 15969195

About zinc 11,27-diethyl-4-methoxy-25-(3-methoxy-3-oxopropyl)-12,24,27,29-tetramethyl-7,16,28-triaza-26-azanidaheptacyclo[21.2.1.15,8.110,13.115,18.02,6.017,22]nonacosa-1(25),2,5(29),6,8,10(28),11,13,15,17(22),18,20,23-tridecaen-3-olate

zinc 11,27-diethyl-4-methoxy-25-(3-methoxy-3-oxopropyl)-12,24,27,29-tetramethyl-7,16,28-triaza-26-azanidaheptacyclo[21.2.1.15,8.110,13.115,18.02,6.017,22]nonacosa-1(25),2,5(29),6,8,10(28),11,13,15,17(22),18,20,23-tridecaen-3-olate (PubChem CID 15969195) has the molecular formula C38H38N4O4Zn and a molecular weight of 680.14 g/mol. Its IUPAC name is zinc 11,27-diethyl-4-methoxy-25-(3-methoxy-3-oxopropyl)-12,24,27,29-tetramethyl-7,16,28-triaza-26-azanidaheptacyclo[21.2.1.15,8.110,13.115,18.02,6.017,22]nonacosa-1(25),2,5(29),6,8,10(28),11,13,15,17(22),18,20,23-tridecaen-3-olate.

Molecular Properties

• Compound Name: zinc 11,27-diethyl-4-methoxy-25-(3-methoxy-3-oxopropyl)-12,24,27,29-tetramethyl-7,16,28-triaza-26-azanidaheptacyclo[21.2.1.15,8.110,13.115,18.02,6.017,22]nonacosa-1(25),2,5(29),6,8,10(28),11,13,15,17(22),18,20,23-tridecaen-3-olate
• PubChem CID: 15969195
• Molecular Formula: C38H38N4O4Zn
• Molecular Weight: 680.14 g/mol
• Exact Mass: 678.22
• IUPAC Name: zinc 11,27-diethyl-4-methoxy-25-(3-methoxy-3-oxopropyl)-12,24,27,29-tetramethyl-7,16,28-triaza-26-azanidaheptacyclo[21.2.1.15,8.110,13.115,18.02,6.017,22]nonacosa-1(25),2,5(29),6,8,10(28),11,13,15,17(22),18,20,23-tridecaen-3-olate
• SMILES: CCC1=C(C)/C2=C\C3=Nc4c(cccc4C3(C)CC)-c3[n-]c(c(CCC(=O)OC)c3C)C3=C([O-])C(OC)C4=C(C)/C(=C/C1=N2)N=C34.[Zn+2]
• InChI: InChI=1S/C38H39N4O4.Zn/c1-9-21-18(3)26-17-28-38(6,10-2)24-13-11-12-23(33(24)41-28)32-19(4)22(14-15-29(43)45-7)34(42-32)31-35-30(37(46-8)36(31)44)20(5)25(40-35)16-27(21)39-26;/h11-13,16-17,37H,9-10,14-15H2,1-8H3,(H-,39,40,41,42,44);/q-1;+2/p-1
• InChIKey: UYVRWUJZMAIDSL-UHFFFAOYSA-M
• XLogP: 6.31
• TPSA: 109.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.14
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc 11,27-diethyl-4-methoxy-25-(3-methoxy-3-oxopropyl)-12,24,27,29-tetramethyl-7,16,28-triaza-26-azanidaheptacyclo[21.2.1.15,8.110,13.115,18.02,6.017,22]nonacosa-1(25),2,5(29),6,8,10(28),11,13,15,17(22),18,20,23-tridecaen-3-olate?

The IUPAC name of zinc 11,27-diethyl-4-methoxy-25-(3-methoxy-3-oxopropyl)-12,24,27,29-tetramethyl-7,16,28-triaza-26-azanidaheptacyclo[21.2.1.15,8.110,13.115,18.02,6.017,22]nonacosa-1(25),2,5(29),6,8,10(28),11,13,15,17(22),18,20,23-tridecaen-3-olate (CID 15969195) is zinc 11,27-diethyl-4-methoxy-25-(3-methoxy-3-oxopropyl)-12,24,27,29-tetramethyl-7,16,28-triaza-26-azanidaheptacyclo[21.2.1.15,8.110,13.115,18.02,6.017,22]nonacosa-1(25),2,5(29),6,8,10(28),11,13,15,17(22),18,20,23-tridecaen-3-olate.

What is the SMILES notation for zinc 11,27-diethyl-4-methoxy-25-(3-methoxy-3-oxopropyl)-12,24,27,29-tetramethyl-7,16,28-triaza-26-azanidaheptacyclo[21.2.1.15,8.110,13.115,18.02,6.017,22]nonacosa-1(25),2,5(29),6,8,10(28),11,13,15,17(22),18,20,23-tridecaen-3-olate?

The canonical SMILES for zinc 11,27-diethyl-4-methoxy-25-(3-methoxy-3-oxopropyl)-12,24,27,29-tetramethyl-7,16,28-triaza-26-azanidaheptacyclo[21.2.1.15,8.110,13.115,18.02,6.017,22]nonacosa-1(25),2,5(29),6,8,10(28),11,13,15,17(22),18,20,23-tridecaen-3-olate is CCC1=C(C)/C2=C\C3=Nc4c(cccc4C3(C)CC)-c3[n-]c(c(CCC(=O)OC)c3C)C3=C([O-])C(OC)C4=C(C)/C(=C/C1=N2)N=C34.[Zn+2].

What is the InChIKey of zinc 11,27-diethyl-4-methoxy-25-(3-methoxy-3-oxopropyl)-12,24,27,29-tetramethyl-7,16,28-triaza-26-azanidaheptacyclo[21.2.1.15,8.110,13.115,18.02,6.017,22]nonacosa-1(25),2,5(29),6,8,10(28),11,13,15,17(22),18,20,23-tridecaen-3-olate?

The InChIKey is UYVRWUJZMAIDSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H39N4O4.Zn/c1-9-21-18(3)26-17-28-38(6,10-2)24-13-11-12-23(33(24)41-28)32-19(4)22(14-15-29(43)45-7)34(42-32)31-35-30(37(46-8)36(31)44)20(5)25(40-35)16-27(21)39-26;/h11-13,16-17,37H,9-10,14-15H2,1-8H3,(H-,39,40,41,42,44);/q-1;+2/p-1.

What are the key properties of zinc 11,27-diethyl-4-methoxy-25-(3-methoxy-3-oxopropyl)-12,24,27,29-tetramethyl-7,16,28-triaza-26-azanidaheptacyclo[21.2.1.15,8.110,13.115,18.02,6.017,22]nonacosa-1(25),2,5(29),6,8,10(28),11,13,15,17(22),18,20,23-tridecaen-3-olate?

zinc 11,27-diethyl-4-methoxy-25-(3-methoxy-3-oxopropyl)-12,24,27,29-tetramethyl-7,16,28-triaza-26-azanidaheptacyclo[21.2.1.15,8.110,13.115,18.02,6.017,22]nonacosa-1(25),2,5(29),6,8,10(28),11,13,15,17(22),18,20,23-tridecaen-3-olate has a molecular weight of 680.14 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 11,27-diethyl-4-methoxy-25-(3-methoxy-3-oxopropyl)-12,24,27,29-tetramethyl-7,16,28-triaza-26-azanidaheptacyclo[21.2.1.15,8.110,13.115,18.02,6.017,22]nonacosa-1(25),2,5(29),6,8,10(28),11,13,15,17(22),18,20,23-tridecaen-3-olate is sourced from PubChem (CID 15969195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).