CID 172941089

C22H24BN3O9S2 — CID 172941089

About CID 172941089

CID 172941089 (PubChem CID 172941089) has the molecular formula C22H24BN3O9S2 and a molecular weight of 549.39 g/mol.

Molecular Properties

• Compound Name: CID 172941089
• PubChem CID: 172941089
• Molecular Formula: C22H24BN3O9S2
• Molecular Weight: 549.39 g/mol
• Exact Mass: 549.10
• IUPAC Name: —
• SMILES: [B]OC(=O)[C@]12OC(=O)C[C@H]1CS[C@@H]1[C@H](CC(=O)/C(=N\OC[C@@H]3COC(C)(C)O3)c3csc(C)n3)C(=O)N12
• InChI: InChI=1S/C22H24BN3O9S2/c1-10-24-14(9-36-10)17(25-32-7-12-6-31-21(2,3)33-12)15(27)5-13-18(29)26-19(13)37-8-11-4-16(28)34-22(11,26)20(30)35-23/h9,11-13,19H,4-8H2,1-3H3/b25-17-/t11-,12-,13+,19+,22+/m0/s1
• InChIKey: MOYOFGQNABBXFA-JEJSJXIMSA-N
• XLogP: 0.70
• TPSA: 142.92 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.39
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 172941089?

The IUPAC name of CID 172941089 (CID 172941089) is not available.

What is the SMILES notation for CID 172941089?

The canonical SMILES for CID 172941089 is [B]OC(=O)[C@]12OC(=O)C[C@H]1CS[C@@H]1[C@H](CC(=O)/C(=N\OC[C@@H]3COC(C)(C)O3)c3csc(C)n3)C(=O)N12.

What is the InChIKey of CID 172941089?

The InChIKey is MOYOFGQNABBXFA-JEJSJXIMSA-N. The full InChI is InChI=1S/C22H24BN3O9S2/c1-10-24-14(9-36-10)17(25-32-7-12-6-31-21(2,3)33-12)15(27)5-13-18(29)26-19(13)37-8-11-4-16(28)34-22(11,26)20(30)35-23/h9,11-13,19H,4-8H2,1-3H3/b25-17-/t11-,12-,13+,19+,22+/m0/s1.

What are the key properties of CID 172941089?

CID 172941089 has a molecular weight of 549.39 g/mol, XLogP of 0.70, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 172941089 is sourced from PubChem (CID 172941089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).