CID 160734184

C67H101B2F9N9O20-2 — CID 160734184

About CID 160734184

CID 160734184 (PubChem CID 160734184) has the molecular formula C67H101B2F9N9O20-2 and a molecular weight of 1545.19 g/mol.

Molecular Properties

• Compound Name: CID 160734184
• PubChem CID: 160734184
• Molecular Formula: C67H101B2F9N9O20-2
• Molecular Weight: 1545.19 g/mol
• Exact Mass: 1544.72
• IUPAC Name: —
• SMILES: CCOC(=O)[C@@]1(N)C[C@H]1/C=C\CCCCC[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H](O)C[C@H]1C(=O)O.CCOC(=O)[C@@]1(NC(=O)[C@@H]2C[C@@H](O)CN2)C[C@H]1/C=C\CCCCC[C@H](NC(=O)C(F)(F)F)C(=O)O.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H](O)C[C@H]1C(=O)N2.[BH4-].[B].[CH3-]
• InChI: InChI=1S/2C22H32F3N3O7.C22H30F3N3O6.CH3.BH4.B/c1-2-35-20(34)21(28-17(30)16-10-14(29)12-26-16)11-13(21)8-6-4-3-5-7-9-15(18(31)32)27-19(33)22(23,24)25;1-2-35-20(34)21(26)11-13(21)8-6-4-3-5-7-9-15(27-19(33)22(23,24)25)17(30)28-12-14(29)10-16(28)18(31)32;1-2-34-20(33)21-11-13(21)8-6-4-3-5-7-9-15(26-19(32)22(23,24)25)18(31)28-12-14(29)10-16(28)17(30)27-21;;;/h6,8,13-16,26,29H,2-5,7,9-12H2,1H3,(H,27,33)(H,28,30)(H,31,32);6,8,13-16,29H,2-5,7,9-12,26H2,1H3,(H,27,33)(H,31,32);6,8,13-16,29H,2-5,7,9-12H2,1H3,(H,26,32)(H,27,30);1H3;1H4;/q;;;2*-1;/b3*8-6-;;;/t3*13-,14-,15+,16+,21-;;;/m111.../s1
• InChIKey: KDMLJPWGELKUKC-PUZPZBCWSA-N
• XLogP: 1.22
• TPSA: 438.36 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1545.19
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 160734184?

The IUPAC name of CID 160734184 (CID 160734184) is not available.

What is the SMILES notation for CID 160734184?

The canonical SMILES for CID 160734184 is CCOC(=O)[C@@]1(N)C[C@H]1/C=C\CCCCC[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H](O)C[C@H]1C(=O)O.CCOC(=O)[C@@]1(NC(=O)[C@@H]2C[C@@H](O)CN2)C[C@H]1/C=C\CCCCC[C@H](NC(=O)C(F)(F)F)C(=O)O.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H](O)C[C@H]1C(=O)N2.[BH4-].[B].[CH3-].

What is the InChIKey of CID 160734184?

The InChIKey is KDMLJPWGELKUKC-PUZPZBCWSA-N. The full InChI is InChI=1S/2C22H32F3N3O7.C22H30F3N3O6.CH3.BH4.B/c1-2-35-20(34)21(28-17(30)16-10-14(29)12-26-16)11-13(21)8-6-4-3-5-7-9-15(18(31)32)27-19(33)22(23,24)25;1-2-35-20(34)21(26)11-13(21)8-6-4-3-5-7-9-15(27-19(33)22(23,24)25)17(30)28-12-14(29)10-16(28)18(31)32;1-2-34-20(33)21-11-13(21)8-6-4-3-5-7-9-15(26-19(32)22(23,24)25)18(31)28-12-14(29)10-16(28)17(30)27-21;;;/h6,8,13-16,26,29H,2-5,7,9-12H2,1H3,(H,27,33)(H,28,30)(H,31,32);6,8,13-16,29H,2-5,7,9-12,26H2,1H3,(H,27,33)(H,31,32);6,8,13-16,29H,2-5,7,9-12H2,1H3,(H,26,32)(H,27,30);1H3;1H4;/q;;;2*-1;/b3*8-6-;;;/t3*13-,14-,15+,16+,21-;;;/m111.../s1.

What are the key properties of CID 160734184?

CID 160734184 has a molecular weight of 1545.19 g/mol, XLogP of 1.22, 28 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160734184 is sourced from PubChem (CID 160734184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).