CID 159072270

C52H65BN3O9 — CID 159072270

About CID 159072270

CID 159072270 (PubChem CID 159072270) has the molecular formula C52H65BN3O9 and a molecular weight of 886.92 g/mol.

Molecular Properties

• Compound Name: CID 159072270
• PubChem CID: 159072270
• Molecular Formula: C52H65BN3O9
• Molecular Weight: 886.92 g/mol
• Exact Mass: 886.48
• IUPAC Name: —
• SMILES: COc1cc(C)c2c3c1OC1C[C@@H](O)C=CC31CCNC2.COc1cc(C)c2c3c1OC1C[C@H](O)C=CC31CCN(C)C2.COc1cc(C)c2c3c1OC1C[C@H](O)C=CC31CCNC2.[B]
• InChI: InChI=1S/C18H23NO3.2C17H21NO3.B/c1-11-8-14(21-3)17-16-13(11)10-19(2)7-6-18(16)5-4-12(20)9-15(18)22-17;2*1-10-7-13(20-2)16-15-12(10)9-18-6-5-17(15)4-3-11(19)8-14(17)21-16;/h4-5,8,12,15,20H,6-7,9-10H2,1-3H3;2*3-4,7,11,14,18-19H,5-6,8-9H2,1-2H3;/t12-,15?,18?;2*11-,14?,17?;/m110./s1
• InChIKey: CTXBNOMWOZRKIS-NNSKSIMLSA-N
• XLogP: 5.41
• TPSA: 143.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.92
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159072270?

The IUPAC name of CID 159072270 (CID 159072270) is not available.

What is the SMILES notation for CID 159072270?

The canonical SMILES for CID 159072270 is COc1cc(C)c2c3c1OC1C[C@@H](O)C=CC31CCNC2.COc1cc(C)c2c3c1OC1C[C@H](O)C=CC31CCN(C)C2.COc1cc(C)c2c3c1OC1C[C@H](O)C=CC31CCNC2.[B].

What is the InChIKey of CID 159072270?

The InChIKey is CTXBNOMWOZRKIS-NNSKSIMLSA-N. The full InChI is InChI=1S/C18H23NO3.2C17H21NO3.B/c1-11-8-14(21-3)17-16-13(11)10-19(2)7-6-18(16)5-4-12(20)9-15(18)22-17;2*1-10-7-13(20-2)16-15-12(10)9-18-6-5-17(15)4-3-11(19)8-14(17)21-16;/h4-5,8,12,15,20H,6-7,9-10H2,1-3H3;2*3-4,7,11,14,18-19H,5-6,8-9H2,1-2H3;/t12-,15?,18?;2*11-,14?,17?;/m110./s1.

What are the key properties of CID 159072270?

CID 159072270 has a molecular weight of 886.92 g/mol, XLogP of 5.41, 3 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159072270 is sourced from PubChem (CID 159072270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).