CID 171545716

C48H84BN5O16 — CID 171545716

About CID 171545716

CID 171545716 (PubChem CID 171545716) has the molecular formula C48H84BN5O16 and a molecular weight of 998.03 g/mol.

Molecular Properties

• Compound Name: CID 171545716
• PubChem CID: 171545716
• Molecular Formula: C48H84BN5O16
• Molecular Weight: 998.03 g/mol
• Exact Mass: 997.60
• IUPAC Name: —
• SMILES: CC.CC=O.NO.[B]C(=O)C(Cc1ccc(O)cc1)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C44H71BN4O14.C2H4O.C2H6.H3NO/c45-43(57)37(31-34-17-19-35(50)20-18-34)49-41(54)33-63-30-28-61-26-24-47-40(53)32-62-29-27-60-25-23-46-38(51)22-21-36(44(58)59)48-39(52)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-42(55)56;1-2-3;2*1-2/h17-20,36-37,50H,1-16,21-33H2,(H,46,51)(H,47,53)(H,48,52)(H,49,54)(H,55,56)(H,58,59);2H,1H3;1-2H3;2H,1H2/t36-,37?;;;/m0.../s1
• InChIKey: GEHMSVKZMDTKCI-IOPKGZAVSA-N
• XLogP: 3.65
• TPSA: 328.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 42
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.03
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 171545716?

The IUPAC name of CID 171545716 (CID 171545716) is not available.

What is the SMILES notation for CID 171545716?

The canonical SMILES for CID 171545716 is CC.CC=O.NO.[B]C(=O)C(Cc1ccc(O)cc1)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of CID 171545716?

The InChIKey is GEHMSVKZMDTKCI-IOPKGZAVSA-N. The full InChI is InChI=1S/C44H71BN4O14.C2H4O.C2H6.H3NO/c45-43(57)37(31-34-17-19-35(50)20-18-34)49-41(54)33-63-30-28-61-26-24-47-40(53)32-62-29-27-60-25-23-46-38(51)22-21-36(44(58)59)48-39(52)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-42(55)56;1-2-3;2*1-2/h17-20,36-37,50H,1-16,21-33H2,(H,46,51)(H,47,53)(H,48,52)(H,49,54)(H,55,56)(H,58,59);2H,1H3;1-2H3;2H,1H2/t36-,37?;;;/m0.../s1.

What are the key properties of CID 171545716?

CID 171545716 has a molecular weight of 998.03 g/mol, XLogP of 3.65, 42 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171545716 is sourced from PubChem (CID 171545716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).