CID 162681398

C49H93B2N7O11 — CID 162681398

About CID 162681398

CID 162681398 (PubChem CID 162681398) has the molecular formula C49H93B2N7O11 and a molecular weight of 977.94 g/mol.

Molecular Properties

• Compound Name: CID 162681398
• PubChem CID: 162681398
• Molecular Formula: C49H93B2N7O11
• Molecular Weight: 977.94 g/mol
• Exact Mass: 977.71
• IUPAC Name: —
• SMILES: CC.[B]C(=O)C(C)C.[B]NC(CCCCNC(=O)C(CCCCNC(=O)[C@H](CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC)NC)C(=O)O
• InChI: InChI=1S/C43H80BN7O10.C4H7BO.C2H6/c1-45-33(40(56)48-31-21-18-24-34(46-2)41(57)49-32-22-19-25-36(51-44)43(60)61)23-17-20-30-47-37(52)29-28-35(42(58)59)50-38(53)26-15-13-11-9-7-5-3-4-6-8-10-12-14-16-27-39(54)55;1-3(2)4(5)6;1-2/h33-36,45-46,51H,3-32H2,1-2H3,(H,47,52)(H,48,56)(H,49,57)(H,50,53)(H,54,55)(H,58,59)(H,60,61);3H,1-2H3;1-2H3/t33-,34?,35?,36?;;/m0../s1
• InChIKey: CRYQBXQOKLJOQZ-IWPFYWDYSA-N
• XLogP: 5.19
• TPSA: 281.46 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 44
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	977.94
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 162681398?

The IUPAC name of CID 162681398 (CID 162681398) is not available.

What is the SMILES notation for CID 162681398?

The canonical SMILES for CID 162681398 is CC.[B]C(=O)C(C)C.[B]NC(CCCCNC(=O)C(CCCCNC(=O)[C@H](CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC)NC)C(=O)O.

What is the InChIKey of CID 162681398?

The InChIKey is CRYQBXQOKLJOQZ-IWPFYWDYSA-N. The full InChI is InChI=1S/C43H80BN7O10.C4H7BO.C2H6/c1-45-33(40(56)48-31-21-18-24-34(46-2)41(57)49-32-22-19-25-36(51-44)43(60)61)23-17-20-30-47-37(52)29-28-35(42(58)59)50-38(53)26-15-13-11-9-7-5-3-4-6-8-10-12-14-16-27-39(54)55;1-3(2)4(5)6;1-2/h33-36,45-46,51H,3-32H2,1-2H3,(H,47,52)(H,48,56)(H,49,57)(H,50,53)(H,54,55)(H,58,59)(H,60,61);3H,1-2H3;1-2H3/t33-,34?,35?,36?;;/m0../s1.

What are the key properties of CID 162681398?

CID 162681398 has a molecular weight of 977.94 g/mol, XLogP of 5.19, 44 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162681398 is sourced from PubChem (CID 162681398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).