CID 160708728

C115H134BN9NaO20S4 — CID 160708728

About CID 160708728

CID 160708728 (PubChem CID 160708728) has the molecular formula C115H134BN9NaO20S4 and a molecular weight of 2124.45 g/mol.

Molecular Properties

• Compound Name: CID 160708728
• PubChem CID: 160708728
• Molecular Formula: C115H134BN9NaO20S4
• Molecular Weight: 2124.45 g/mol
• Exact Mass: 2122.86
• IUPAC Name: —
• SMILES: CC(=O)OC(C)=O.CCCOCCOCCN(CC(C)(C)S(C)=S)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.CCCOCCOCCN(CC(C)(C)S(C)=S)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.O.O.[B-]C(C)=O.[Na+]
• InChI: InChI=1S/C55H62N4O7S2.C54H59N5O7S2.C4H6O3.C2H3BO.Na.2H2O/c1-7-19-63-21-22-64-20-18-57(35-55(3,4)68(6)67)43-25-37(33-65-50-31-47-46(23-36(50)2)54(61)59-44(32-56-47)28-41-13-9-11-15-49(41)59)24-38(26-43)34-66-52-29-39-16-17-42-27-40-12-8-10-14-48(40)58(42)53(60)45(39)30-51(52)62-5;1-7-17-63-19-20-64-18-16-57(34-54(3,4)68(6)67)40-23-36(32-65-49-28-45-43(21-35(49)2)52(60)58-41(30-55-45)25-38-12-8-10-14-47(38)58)22-37(24-40)33-66-51-29-46-44(27-50(51)62-5)53(61)59-42(31-56-46)26-39-13-9-11-15-48(39)59;1-3(5)7-4(2)6;1-2(3)4;;;/h8-15,23-26,29-32,42,44H,7,16-22,27-28,33-35H2,1-6H3;8-15,21-24,27-31,41-42H,7,16-20,25-26,32-34H2,1-6H3;1-2H3;1H3;;2*1H2/q;;;-1;+1;;/t42-,44+,68?;41-,42-,68?;;;;;/m10...../s1
• InChIKey: KSYBHSGWFRPEPK-DHFAQHPFSA-N
• XLogP: 14.33
• TPSA: 340.54 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 38
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2124.45
LogP ≤ 5	14.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160708728?

The IUPAC name of CID 160708728 (CID 160708728) is not available.

What is the SMILES notation for CID 160708728?

The canonical SMILES for CID 160708728 is CC(=O)OC(C)=O.CCCOCCOCCN(CC(C)(C)S(C)=S)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.CCCOCCOCCN(CC(C)(C)S(C)=S)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.O.O.[B-]C(C)=O.[Na+].

What is the InChIKey of CID 160708728?

The InChIKey is KSYBHSGWFRPEPK-DHFAQHPFSA-N. The full InChI is InChI=1S/C55H62N4O7S2.C54H59N5O7S2.C4H6O3.C2H3BO.Na.2H2O/c1-7-19-63-21-22-64-20-18-57(35-55(3,4)68(6)67)43-25-37(33-65-50-31-47-46(23-36(50)2)54(61)59-44(32-56-47)28-41-13-9-11-15-49(41)59)24-38(26-43)34-66-52-29-39-16-17-42-27-40-12-8-10-14-48(40)58(42)53(60)45(39)30-51(52)62-5;1-7-17-63-19-20-64-18-16-57(34-54(3,4)68(6)67)40-23-36(32-65-49-28-45-43(21-35(49)2)52(60)58-41(30-55-45)25-38-12-8-10-14-47(38)58)22-37(24-40)33-66-51-29-46-44(27-50(51)62-5)53(61)59-42(31-56-46)26-39-13-9-11-15-48(39)59;1-3(5)7-4(2)6;1-2(3)4;;;/h8-15,23-26,29-32,42,44H,7,16-22,27-28,33-35H2,1-6H3;8-15,21-24,27-31,41-42H,7,16-20,25-26,32-34H2,1-6H3;1-2H3;1H3;;2*1H2/q;;;-1;+1;;/t42-,44+,68?;41-,42-,68?;;;;;/m10...../s1.

What are the key properties of CID 160708728?

CID 160708728 has a molecular weight of 2124.45 g/mol, XLogP of 14.33, 38 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160708728 is sourced from PubChem (CID 160708728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).