CID 161403531

C65H142F4N4O13 — CID 161403531

About CID 161403531

CID 161403531 (PubChem CID 161403531) has the molecular formula C65H142F4N4O13 and a molecular weight of 1315.17 g/mol.

Molecular Properties

• Compound Name: CID 161403531
• PubChem CID: 161403531
• Molecular Formula: C65H142F4N4O13
• Molecular Weight: 1315.17 g/mol
• Exact Mass: 1314.37
• IUPAC Name: —
• SMILES: C.CC(C)C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.CC(C)C[C@@H](C(=O)O[C@H](Cc1ccc(N2CCC(F)(F)C2)cc1)C(=O)OCc1ccccc1)N(C)C(=O)OC(C)(C)C.O=C(OCc1ccccc1)[C@H](O)Cc1ccc(N2CCC(F)(F)C2)cc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
• InChI: InChI=1S/C32H42F2N2O6.C20H21F2NO3.C12H23NO4.CH4.26H2/c1-22(2)18-26(35(6)30(39)42-31(3,4)5)28(37)41-27(29(38)40-20-24-10-8-7-9-11-24)19-23-12-14-25(15-13-23)36-17-16-32(33,34)21-36;21-20(22)10-11-23(14-20)17-8-6-15(7-9-17)12-18(24)19(25)26-13-16-4-2-1-3-5-16;1-8(2)7-9(10(14)15)13(6)11(16)17-12(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-15,22,26-27H,16-21H2,1-6H3;1-9,18,24H,10-14H2;8-9H,7H2,1-6H3,(H,14,15);1H4;26*1H/t26-,27+;18-;9-;;;;;;;;;;;;;;;;;;;;;;;;;;;/m010.........................../s1/i;;;;25*1+1D;1+1
• InChIKey: VUNSAJCQHKCMGP-ISTZVEIXSA-N
• XLogP: 18.57
• TPSA: 201.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1315.17
LogP ≤ 5	18.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161403531?

The IUPAC name of CID 161403531 (CID 161403531) is not available.

What is the SMILES notation for CID 161403531?

The canonical SMILES for CID 161403531 is C.CC(C)C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.CC(C)C[C@@H](C(=O)O[C@H](Cc1ccc(N2CCC(F)(F)C2)cc1)C(=O)OCc1ccccc1)N(C)C(=O)OC(C)(C)C.O=C(OCc1ccccc1)[C@H](O)Cc1ccc(N2CCC(F)(F)C2)cc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].

What is the InChIKey of CID 161403531?

The InChIKey is VUNSAJCQHKCMGP-ISTZVEIXSA-N. The full InChI is InChI=1S/C32H42F2N2O6.C20H21F2NO3.C12H23NO4.CH4.26H2/c1-22(2)18-26(35(6)30(39)42-31(3,4)5)28(37)41-27(29(38)40-20-24-10-8-7-9-11-24)19-23-12-14-25(15-13-23)36-17-16-32(33,34)21-36;21-20(22)10-11-23(14-20)17-8-6-15(7-9-17)12-18(24)19(25)26-13-16-4-2-1-3-5-16;1-8(2)7-9(10(14)15)13(6)11(16)17-12(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-15,22,26-27H,16-21H2,1-6H3;1-9,18,24H,10-14H2;8-9H,7H2,1-6H3,(H,14,15);1H4;26*1H/t26-,27+;18-;9-;;;;;;;;;;;;;;;;;;;;;;;;;;;/m010.........................../s1/i;;;;25*1+1D;1+1.

What are the key properties of CID 161403531?

CID 161403531 has a molecular weight of 1315.17 g/mol, XLogP of 18.57, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161403531 is sourced from PubChem (CID 161403531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).