CID 159556037

C57H74BFN7O9PS — CID 159556037

About CID 159556037

CID 159556037 (PubChem CID 159556037) has the molecular formula C57H74BFN7O9PS and a molecular weight of 1094.11 g/mol.

Molecular Properties

• Compound Name: CID 159556037
• PubChem CID: 159556037
• Molecular Formula: C57H74BFN7O9PS
• Molecular Weight: 1094.11 g/mol
• Exact Mass: 1093.51
• IUPAC Name: —
• SMILES: S.[B]P(F)N/C(N)=N/CCC[C@@H](NC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)COc1ccc2ccccc2c1-c1c(OCCC(C)C)ccc2ccccc12)C(=O)NC1(C(=O)OCc2ccccc2)CCCC1
• InChI: InChI=1S/C57H72BFN7O9P.H2S/c1-38(2)30-35-72-46-28-26-40-20-9-11-22-42(40)49(46)50-43-23-12-10-21-41(43)27-29-47(50)73-37-48(67)63-44(24-13-16-33-62-55(71)75-56(3,4)5)51(68)64-45(25-17-34-61-54(60)66-76(58)59)52(69)65-57(31-14-15-32-57)53(70)74-36-39-18-7-6-8-19-39;/h6-12,18-23,26-29,38,44-45H,13-17,24-25,30-37H2,1-5H3,(H,62,71)(H,63,67)(H,64,68)(H,65,69)(H3,60,61,66);1H2/t44-,45-,76?;/m1./s1
• InChIKey: WWGNDLSWKFUAQL-CVGJPUHMSA-N
• XLogP: 9.46
• TPSA: 220.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.11
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159556037?

The IUPAC name of CID 159556037 (CID 159556037) is not available.

What is the SMILES notation for CID 159556037?

The canonical SMILES for CID 159556037 is S.[B]P(F)N/C(N)=N/CCC[C@@H](NC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)COc1ccc2ccccc2c1-c1c(OCCC(C)C)ccc2ccccc12)C(=O)NC1(C(=O)OCc2ccccc2)CCCC1.

What is the InChIKey of CID 159556037?

The InChIKey is WWGNDLSWKFUAQL-CVGJPUHMSA-N. The full InChI is InChI=1S/C57H72BFN7O9P.H2S/c1-38(2)30-35-72-46-28-26-40-20-9-11-22-42(40)49(46)50-43-23-12-10-21-41(43)27-29-47(50)73-37-48(67)63-44(24-13-16-33-62-55(71)75-56(3,4)5)51(68)64-45(25-17-34-61-54(60)66-76(58)59)52(69)65-57(31-14-15-32-57)53(70)74-36-39-18-7-6-8-19-39;/h6-12,18-23,26-29,38,44-45H,13-17,24-25,30-37H2,1-5H3,(H,62,71)(H,63,67)(H,64,68)(H,65,69)(H3,60,61,66);1H2/t44-,45-,76?;/m1./s1.

What are the key properties of CID 159556037?

CID 159556037 has a molecular weight of 1094.11 g/mol, XLogP of 9.46, 26 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159556037 is sourced from PubChem (CID 159556037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).