CID 58570136

C47H33N5O9S — CID 58570136

About CID 58570136

CID 58570136 (PubChem CID 58570136) has the molecular formula C47H33N5O9S and a molecular weight of 843.87 g/mol.

Molecular Properties

• Compound Name: CID 58570136
• PubChem CID: 58570136
• Molecular Formula: C47H33N5O9S
• Molecular Weight: 843.87 g/mol
• Exact Mass: 843.20
• IUPAC Name: —
• SMILES: [CH]COCCCC(=O)c1ccc2nc3c4ccc5c6ccc7c8c(ccc(c9ccc(c(=O)n3c2c1)c4c95)c68)c(=O)n1c2ccc(C(=O)NCCOCCS(=O)(=O)O)cc2nc71
• InChI: InChI=1S/C47H33N5O9S/c1-2-60-18-3-4-38(53)24-5-15-34-37(23-24)52-43(49-34)30-11-7-26-27-8-12-31-42-32(13-9-28(40(27)42)29-10-14-33(47(52)56)41(30)39(26)29)46(55)51-36-16-6-25(22-35(36)50-44(31)51)45(54)48-17-19-61-20-21-62(57,58)59/h1,5-16,22-23H,2-4,17-21H2,(H,48,54)(H,57,58,59)
• InChIKey: XSPDFZJPQKVLRW-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 187.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.87
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 58570136?

The IUPAC name of CID 58570136 (CID 58570136) is not available.

What is the SMILES notation for CID 58570136?

The canonical SMILES for CID 58570136 is [CH]COCCCC(=O)c1ccc2nc3c4ccc5c6ccc7c8c(ccc(c9ccc(c(=O)n3c2c1)c4c95)c68)c(=O)n1c2ccc(C(=O)NCCOCCS(=O)(=O)O)cc2nc71.

What is the InChIKey of CID 58570136?

The InChIKey is XSPDFZJPQKVLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N5O9S/c1-2-60-18-3-4-38(53)24-5-15-34-37(23-24)52-43(49-34)30-11-7-26-27-8-12-31-42-32(13-9-28(40(27)42)29-10-14-33(47(52)56)41(30)39(26)29)46(55)51-36-16-6-25(22-35(36)50-44(31)51)45(54)48-17-19-61-20-21-62(57,58)59/h1,5-16,22-23H,2-4,17-21H2,(H,48,54)(H,57,58,59).

What are the key properties of CID 58570136?

CID 58570136 has a molecular weight of 843.87 g/mol, XLogP of 6.57, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 58570136 is sourced from PubChem (CID 58570136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).