CID 159753088

C38H47ClN5O7S+ — CID 159753088

About CID 159753088

CID 159753088 (PubChem CID 159753088) has the molecular formula C38H47ClN5O7S+ and a molecular weight of 753.34 g/mol.

Molecular Properties

• Compound Name: CID 159753088
• PubChem CID: 159753088
• Molecular Formula: C38H47ClN5O7S+
• Molecular Weight: 753.34 g/mol
• Exact Mass: 752.29
• IUPAC Name: —
• SMILES: COC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1C(O)C#CC[C@H](C)C[S+](N)(=O)NC(=O)c1cn(C)nc1OC)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C38H46ClN5O7S/c1-24(21-52(40,48)42-35(46)30-20-43(2)41-36(30)49-3)7-5-9-33(45)29-13-10-27(29)19-44-22-38(16-6-8-25-17-28(39)12-14-31(25)38)23-51-34-15-11-26(18-32(34)44)37(47)50-4/h11-12,14-15,17-18,20,24,27,29,33,45H,6-8,10,13,16,19,21-23H2,1-4H3,(H2-,40,42,46,48)/p+1/t24-,27-,29+,33?,38-,52?/m0/s1
• InChIKey: FPBHEHATESPSSD-DTJXWZTGSA-O
• XLogP: 4.48
• TPSA: 158.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	753.34
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159753088?

The IUPAC name of CID 159753088 (CID 159753088) is not available.

What is the SMILES notation for CID 159753088?

The canonical SMILES for CID 159753088 is COC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1C(O)C#CC[C@H](C)C[S+](N)(=O)NC(=O)c1cn(C)nc1OC)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

What is the InChIKey of CID 159753088?

The InChIKey is FPBHEHATESPSSD-DTJXWZTGSA-O. The full InChI is InChI=1S/C38H46ClN5O7S/c1-24(21-52(40,48)42-35(46)30-20-43(2)41-36(30)49-3)7-5-9-33(45)29-13-10-27(29)19-44-22-38(16-6-8-25-17-28(39)12-14-31(25)38)23-51-34-15-11-26(18-32(34)44)37(47)50-4/h11-12,14-15,17-18,20,24,27,29,33,45H,6-8,10,13,16,19,21-23H2,1-4H3,(H2-,40,42,46,48)/p+1/t24-,27-,29+,33?,38-,52?/m0/s1.

What are the key properties of CID 159753088?

CID 159753088 has a molecular weight of 753.34 g/mol, XLogP of 4.48, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159753088 is sourced from PubChem (CID 159753088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).