2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;zinc

C33H39N9O4Zn — CID 176736610

About 2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;zinc

2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;zinc (PubChem CID 176736610) has the molecular formula C33H39N9O4Zn and a molecular weight of 691.12 g/mol. Its IUPAC name is 2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;zinc.

Molecular Properties

• Compound Name: 2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;zinc
• PubChem CID: 176736610
• Molecular Formula: C33H39N9O4Zn
• Molecular Weight: 691.12 g/mol
• Exact Mass: 689.24
• IUPAC Name: 2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;zinc
• SMILES: O=C(O)CN1CCN2CCN(CC(=O)O)CCN(CC1)Cc1cccc(n1)-c1cnnn1Cc1cc(-c3ccccc3)cc(n1)C2.[Zn]
• InChI: InChI=1S/C33H39N9O4.Zn/c43-32(44)23-40-13-9-38-10-14-41(24-33(45)46)16-12-39(11-15-40)21-28-17-26(25-5-2-1-3-6-25)18-29(35-28)22-42-31(19-34-37-42)30-8-4-7-27(20-38)36-30;/h1-8,17-19H,9-16,20-24H2,(H,43,44)(H,45,46)
• InChIKey: VNMZZVNDXBGCAM-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 144.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.12
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;zinc?

The IUPAC name of 2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;zinc (CID 176736610) is 2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;zinc.

What is the SMILES notation for 2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;zinc?

The canonical SMILES for 2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;zinc is O=C(O)CN1CCN2CCN(CC(=O)O)CCN(CC1)Cc1cccc(n1)-c1cnnn1Cc1cc(-c3ccccc3)cc(n1)C2.[Zn].

What is the InChIKey of 2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;zinc?

The InChIKey is VNMZZVNDXBGCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N9O4.Zn/c43-32(44)23-40-13-9-38-10-14-41(24-33(45)46)16-12-39(11-15-40)21-28-17-26(25-5-2-1-3-6-25)18-29(35-28)22-42-31(19-34-37-42)30-8-4-7-27(20-38)36-30;/h1-8,17-19H,9-16,20-24H2,(H,43,44)(H,45,46);.

What are the key properties of 2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;zinc?

2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;zinc has a molecular weight of 691.12 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;zinc is sourced from PubChem (CID 176736610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).