CID 57401744

C32H35N2O8 — CID 57401744

About CID 57401744

CID 57401744 (PubChem CID 57401744) has the molecular formula C32H35N2O8 and a molecular weight of 575.64 g/mol.

Molecular Properties

• Compound Name: CID 57401744
• PubChem CID: 57401744
• Molecular Formula: C32H35N2O8
• Molecular Weight: 575.64 g/mol
• Exact Mass: 575.24
• IUPAC Name: —
• SMILES: C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2/C3=N\OC(=O)C2=CC(C)(C)N([O])C2(C)C)O1
• InChI: InChI=1S/C32H35N2O8/c1-16(2)22-12-19-21(40-22)10-9-17-28(33-42-30(35)20-14-31(3,4)34(36)32(20,5)6)27-18-11-24(37-7)25(38-8)13-23(18)39-15-26(27)41-29(17)19/h9-11,13-14,22,26-27H,1,12,15H2,2-8H3/b33-28-/t22-,26-,27+/m1/s1
• InChIKey: DSZRJMBUERPLJF-QVSFQAKOSA-N
• XLogP: 4.91
• TPSA: 107.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.64
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 57401744?

The IUPAC name of CID 57401744 (CID 57401744) is not available.

What is the SMILES notation for CID 57401744?

The canonical SMILES for CID 57401744 is C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2/C3=N\OC(=O)C2=CC(C)(C)N([O])C2(C)C)O1.

What is the InChIKey of CID 57401744?

The InChIKey is DSZRJMBUERPLJF-QVSFQAKOSA-N. The full InChI is InChI=1S/C32H35N2O8/c1-16(2)22-12-19-21(40-22)10-9-17-28(33-42-30(35)20-14-31(3,4)34(36)32(20,5)6)27-18-11-24(37-7)25(38-8)13-23(18)39-15-26(27)41-29(17)19/h9-11,13-14,22,26-27H,1,12,15H2,2-8H3/b33-28-/t22-,26-,27+/m1/s1.

What are the key properties of CID 57401744?

CID 57401744 has a molecular weight of 575.64 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 57401744 is sourced from PubChem (CID 57401744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).