CID 58962211

C27H47BN4O14 — CID 58962211

About CID 58962211

CID 58962211 (PubChem CID 58962211) has the molecular formula C27H47BN4O14 and a molecular weight of 662.50 g/mol.

Molecular Properties

• Compound Name: CID 58962211
• PubChem CID: 58962211
• Molecular Formula: C27H47BN4O14
• Molecular Weight: 662.50 g/mol
• Exact Mass: 662.32
• IUPAC Name: —
• SMILES: [B]C(=O)CN(CCOC(=O)COCC(=O)OCCNC(=O)OCCC)CCOC(=O)NCCOCCOCCNC(=O)OCCC
• InChI: InChI=1S/C27H47BN4O14/c1-3-10-44-25(36)29-5-12-39-17-18-40-13-6-30-27(38)46-16-9-32(19-22(28)33)8-15-43-24(35)21-41-20-23(34)42-14-7-31-26(37)45-11-4-2/h3-21H2,1-2H3,(H,29,36)(H,30,38)(H,31,37)
• InChIKey: HCLHNTVGNYQHSB-UHFFFAOYSA-N
• XLogP: -0.88
• TPSA: 215.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.50
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 58962211?

The IUPAC name of CID 58962211 (CID 58962211) is not available.

What is the SMILES notation for CID 58962211?

The canonical SMILES for CID 58962211 is [B]C(=O)CN(CCOC(=O)COCC(=O)OCCNC(=O)OCCC)CCOC(=O)NCCOCCOCCNC(=O)OCCC.

What is the InChIKey of CID 58962211?

The InChIKey is HCLHNTVGNYQHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47BN4O14/c1-3-10-44-25(36)29-5-12-39-17-18-40-13-6-30-27(38)46-16-9-32(19-22(28)33)8-15-43-24(35)21-41-20-23(34)42-14-7-31-26(37)45-11-4-2/h3-21H2,1-2H3,(H,29,36)(H,30,38)(H,31,37).

What are the key properties of CID 58962211?

CID 58962211 has a molecular weight of 662.50 g/mol, XLogP of -0.88, 28 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 58962211 is sourced from PubChem (CID 58962211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).