CID 59523423

C39H43FN4NaO12S — CID 59523423

About CID 59523423

CID 59523423 (PubChem CID 59523423) has the molecular formula C39H43FN4NaO12S and a molecular weight of 833.84 g/mol.

Molecular Properties

• Compound Name: CID 59523423
• PubChem CID: 59523423
• Molecular Formula: C39H43FN4NaO12S
• Molecular Weight: 833.84 g/mol
• Exact Mass: 833.25
• IUPAC Name: —
• SMILES: COc1ccc(C2=C([O-])C(=CC3=[N+](CCCCCC(=O)NC(CSOOO)C(=O)NCCCC(=O)ON4C(=O)CCC4=O)c4ccc(F)cc4C3(C)C)C2=O)cc1.[Na]
• InChI: InChI=1S/C39H43FN4O12S.Na/c1-39(2)27-20-24(40)12-15-29(27)43(30(39)21-26-36(49)35(37(26)50)23-10-13-25(53-3)14-11-23)19-6-4-5-8-31(45)42-28(22-57-56-55-52)38(51)41-18-7-9-34(48)54-44-32(46)16-17-33(44)47;/h10-15,20-21,28H,4-9,16-19,22H2,1-3H3,(H3-,41,42,45,49,50,51,52)
• InChIKey: ATMCEAYKFOJWQS-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 212.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.84
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 59523423?

The IUPAC name of CID 59523423 (CID 59523423) is not available.

What is the SMILES notation for CID 59523423?

The canonical SMILES for CID 59523423 is COc1ccc(C2=C([O-])C(=CC3=[N+](CCCCCC(=O)NC(CSOOO)C(=O)NCCCC(=O)ON4C(=O)CCC4=O)c4ccc(F)cc4C3(C)C)C2=O)cc1.[Na].

What is the InChIKey of CID 59523423?

The InChIKey is ATMCEAYKFOJWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43FN4O12S.Na/c1-39(2)27-20-24(40)12-15-29(27)43(30(39)21-26-36(49)35(37(26)50)23-10-13-25(53-3)14-11-23)19-6-4-5-8-31(45)42-28(22-57-56-55-52)38(51)41-18-7-9-34(48)54-44-32(46)16-17-33(44)47;/h10-15,20-21,28H,4-9,16-19,22H2,1-3H3,(H3-,41,42,45,49,50,51,52);.

What are the key properties of CID 59523423?

CID 59523423 has a molecular weight of 833.84 g/mol, XLogP of 2.73, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 59523423 is sourced from PubChem (CID 59523423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).