CID 160522325

C42H72BIKO16 — CID 160522325

About CID 160522325

CID 160522325 (PubChem CID 160522325) has the molecular formula C42H72BIKO16 and a molecular weight of 1009.84 g/mol.

Molecular Properties

• Compound Name: CID 160522325
• PubChem CID: 160522325
• Molecular Formula: C42H72BIKO16
• Molecular Weight: 1009.84 g/mol
• Exact Mass: 1009.36
• IUPAC Name: —
• SMILES: C.COCO[C@H]1C[C@H]2O[C@H]3CC=CCO[C@@H]3[C@@H](O)[C@@H]2O[C@@H]1CC(=O)O.C[C@H]1C[C@@H](O)[C@H](CO)O[C@@H]2C[C@@H]3O[C@@H]4[C@@H](C)[C@H](C)C5(CCCO5)O[C@H]4[C@@H](O)[C@H](C)[C@H]3O[C@H]2C1.I.[B].[H-].[K+]
• InChI: InChI=1S/C25H42O8.C16H24O8.CH4.B.HI.K.H/c1-12-8-16(27)20(11-26)30-18-10-19-22(31-17(18)9-12)14(3)21(28)24-23(32-19)13(2)15(4)25(33-24)6-5-7-29-25;1-20-8-22-10-6-12-16(24-11(10)7-13(17)18)14(19)15-9(23-12)4-2-3-5-21-15;;;;;/h12-24,26-28H,5-11H2,1-4H3;2-3,9-12,14-16,19H,4-8H2,1H3,(H,17,18);1H4;;1H;;/q;;;;;+1;-1/t12-,13-,14-,15-,16+,17-,18+,19-,20-,21-,22+,23+,24-,25?;9-,10-,11+,12+,14+,15-,16+;;;;;/m00...../s1
• InChIKey: AYNPQJLGHOWJOQ-AUQMTKJOSA-N
• XLogP: -0.31
• TPSA: 210.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.84
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160522325?

The IUPAC name of CID 160522325 (CID 160522325) is not available.

What is the SMILES notation for CID 160522325?

The canonical SMILES for CID 160522325 is C.COCO[C@H]1C[C@H]2O[C@H]3CC=CCO[C@@H]3[C@@H](O)[C@@H]2O[C@@H]1CC(=O)O.C[C@H]1C[C@@H](O)[C@H](CO)O[C@@H]2C[C@@H]3O[C@@H]4[C@@H](C)[C@H](C)C5(CCCO5)O[C@H]4[C@@H](O)[C@H](C)[C@H]3O[C@H]2C1.I.[B].[H-].[K+].

What is the InChIKey of CID 160522325?

The InChIKey is AYNPQJLGHOWJOQ-AUQMTKJOSA-N. The full InChI is InChI=1S/C25H42O8.C16H24O8.CH4.B.HI.K.H/c1-12-8-16(27)20(11-26)30-18-10-19-22(31-17(18)9-12)14(3)21(28)24-23(32-19)13(2)15(4)25(33-24)6-5-7-29-25;1-20-8-22-10-6-12-16(24-11(10)7-13(17)18)14(19)15-9(23-12)4-2-3-5-21-15;;;;;/h12-24,26-28H,5-11H2,1-4H3;2-3,9-12,14-16,19H,4-8H2,1H3,(H,17,18);1H4;;1H;;/q;;;;;+1;-1/t12-,13-,14-,15-,16+,17-,18+,19-,20-,21-,22+,23+,24-,25?;9-,10-,11+,12+,14+,15-,16+;;;;;/m00...../s1.

What are the key properties of CID 160522325?

CID 160522325 has a molecular weight of 1009.84 g/mol, XLogP of -0.31, 6 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160522325 is sourced from PubChem (CID 160522325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).