CID 158140822

C96H154F3N9O14S — CID 158140822

About CID 158140822

CID 158140822 (PubChem CID 158140822) has the molecular formula C96H154F3N9O14S and a molecular weight of 1747.40 g/mol.

Molecular Properties

• Compound Name: CID 158140822
• PubChem CID: 158140822
• Molecular Formula: C96H154F3N9O14S
• Molecular Weight: 1747.40 g/mol
• Exact Mass: 1746.13
• IUPAC Name: —
• SMILES: C.C.CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc([C@@H]2CC2CCF)c1.CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc([C@@H]2CC2CCO)c1.CCCCCCCC.CCCCCCCC.Cc1ccc(S(=O)(=O)OCCC2C[C@H]2c2cncc(OC[C@@H]3CCN3C(=O)OC(C)(C)C)c2)cc1.FCCC1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1.NF
• InChI: InChI=1S/C26H34N2O6S.C19H27FN2O3.C19H28N2O4.C14H19FN2O.2C8H18.2CH4.FH2N/c1-18-5-7-23(8-6-18)35(30,31)33-12-10-19-14-24(19)20-13-22(16-27-15-20)32-17-21-9-11-28(21)25(29)34-26(2,3)4;1-19(2,3)25-18(23)22-7-5-15(22)12-24-16-8-14(10-21-11-16)17-9-13(17)4-6-20;1-19(2,3)25-18(23)21-6-4-15(21)12-24-16-8-14(10-20-11-16)17-9-13(17)5-7-22;15-3-1-10-6-14(10)11-5-13(8-16-7-11)18-9-12-2-4-17-12;2*1-3-5-7-8-6-4-2;;;1-2/h5-8,13,15-16,19,21,24H,9-12,14,17H2,1-4H3;8,10-11,13,15,17H,4-7,9,12H2,1-3H3;8,10-11,13,15,17,22H,4-7,9,12H2,1-3H3;5,7-8,10,12,14,17H,1-4,6,9H2;2*3-8H2,1-2H3;2*1H4;2H2/t19?,21-,24+;2*13?,15-,17+;10?,12-,14+;;;;;/m0000...../s1
• InChIKey: FTXKIQAKFAYTRS-FJLXWLLMSA-N
• XLogP: 21.69
• TPSA: 278.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 37
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1747.40
LogP ≤ 5	21.69
H-Bond Donors ≤ 5	3
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': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158140822?

The IUPAC name of CID 158140822 (CID 158140822) is not available.

What is the SMILES notation for CID 158140822?

The canonical SMILES for CID 158140822 is C.C.CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc([C@@H]2CC2CCF)c1.CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc([C@@H]2CC2CCO)c1.CCCCCCCC.CCCCCCCC.Cc1ccc(S(=O)(=O)OCCC2C[C@H]2c2cncc(OC[C@@H]3CCN3C(=O)OC(C)(C)C)c2)cc1.FCCC1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1.NF.

What is the InChIKey of CID 158140822?

The InChIKey is FTXKIQAKFAYTRS-FJLXWLLMSA-N. The full InChI is InChI=1S/C26H34N2O6S.C19H27FN2O3.C19H28N2O4.C14H19FN2O.2C8H18.2CH4.FH2N/c1-18-5-7-23(8-6-18)35(30,31)33-12-10-19-14-24(19)20-13-22(16-27-15-20)32-17-21-9-11-28(21)25(29)34-26(2,3)4;1-19(2,3)25-18(23)22-7-5-15(22)12-24-16-8-14(10-21-11-16)17-9-13(17)4-6-20;1-19(2,3)25-18(23)21-6-4-15(21)12-24-16-8-14(10-20-11-16)17-9-13(17)5-7-22;15-3-1-10-6-14(10)11-5-13(8-16-7-11)18-9-12-2-4-17-12;2*1-3-5-7-8-6-4-2;;;1-2/h5-8,13,15-16,19,21,24H,9-12,14,17H2,1-4H3;8,10-11,13,15,17H,4-7,9,12H2,1-3H3;8,10-11,13,15,17,22H,4-7,9,12H2,1-3H3;5,7-8,10,12,14,17H,1-4,6,9H2;2*3-8H2,1-2H3;2*1H4;2H2/t19?,21-,24+;2*13?,15-,17+;10?,12-,14+;;;;;/m0000...../s1.

What are the key properties of CID 158140822?

CID 158140822 has a molecular weight of 1747.40 g/mol, XLogP of 21.69, 37 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158140822 is sourced from PubChem (CID 158140822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).