CID 165037823

C96H137B2F6N21NaO17S — CID 165037823

About CID 165037823

CID 165037823 (PubChem CID 165037823) has the molecular formula C96H137B2F6N21NaO17S and a molecular weight of 2047.95 g/mol.

Molecular Properties

• Compound Name: CID 165037823
• PubChem CID: 165037823
• Molecular Formula: C96H137B2F6N21NaO17S
• Molecular Weight: 2047.95 g/mol
• Exact Mass: 2047.02
• IUPAC Name: —
• SMILES: C.CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.Cc1cc(NC(=O)C(=O)O)cnc1NC(=O)OC(C)(C)C.Cc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.Cc1ncc(C2=CCC(C)CN2C(=O)OC(C)(C)C)cn1.Cc1ncc(C2=NCC(C)CC2)cn1.Cc1ncc(C2CCC(C)CN2)cn1.Cc1ncc([C@@H]2CC[C@@H](C)CN2C(=O)C(=O)Nc2cnc(N)c(C)c2)cn1.O=CC(F)(F)F.[B].[H-].[Na+]
• InChI: InChI=1S/C19H24N6O2.C16H23N3O2.C13H17N3O5.C12H18F3NO5S.C11H17BN2O2.C11H17N3.C11H15N3.C2HF3O.CH4.B.Na.H/c1-11-4-5-16(14-7-21-13(3)22-8-14)25(10-11)19(27)18(26)24-15-6-12(2)17(20)23-9-15;1-11-6-7-14(13-8-17-12(2)18-9-13)19(10-11)15(20)21-16(3,4)5;1-7-5-8(15-10(17)11(18)19)6-14-9(7)16-12(20)21-13(2,3)4;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-8-13-6-9(7-14-8)12-15-10(2,3)11(4,5)16-12;2*1-8-3-4-11(14-5-8)10-6-12-9(2)13-7-10;3-2(4,5)1-6;;;;/h6-9,11,16H,4-5,10H2,1-3H3,(H2,20,23)(H,24,26);7-9,11H,6,10H2,1-5H3;5-6H,1-4H3,(H,15,17)(H,18,19)(H,14,16,20);6,8H,5,7H2,1-4H3;6-7H,1-5H3;6-8,11,14H,3-5H2,1-2H3;6-8H,3-5H2,1-2H3;1H;1H4;;;/q;;;;;;;;;;+1;-1/t11-,16+;;;;;;;;;;;/m1.........../s1
• InChIKey: CMQCWJIMFJQJOJ-UERWPGPXSA-N
• XLogP: 13.20
• TPSA: 497.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 10
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2047.95
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 165037823?

The IUPAC name of CID 165037823 (CID 165037823) is not available.

What is the SMILES notation for CID 165037823?

The canonical SMILES for CID 165037823 is C.CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.Cc1cc(NC(=O)C(=O)O)cnc1NC(=O)OC(C)(C)C.Cc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.Cc1ncc(C2=CCC(C)CN2C(=O)OC(C)(C)C)cn1.Cc1ncc(C2=NCC(C)CC2)cn1.Cc1ncc(C2CCC(C)CN2)cn1.Cc1ncc([C@@H]2CC[C@@H](C)CN2C(=O)C(=O)Nc2cnc(N)c(C)c2)cn1.O=CC(F)(F)F.[B].[H-].[Na+].

What is the InChIKey of CID 165037823?

The InChIKey is CMQCWJIMFJQJOJ-UERWPGPXSA-N. The full InChI is InChI=1S/C19H24N6O2.C16H23N3O2.C13H17N3O5.C12H18F3NO5S.C11H17BN2O2.C11H17N3.C11H15N3.C2HF3O.CH4.B.Na.H/c1-11-4-5-16(14-7-21-13(3)22-8-14)25(10-11)19(27)18(26)24-15-6-12(2)17(20)23-9-15;1-11-6-7-14(13-8-17-12(2)18-9-13)19(10-11)15(20)21-16(3,4)5;1-7-5-8(15-10(17)11(18)19)6-14-9(7)16-12(20)21-13(2,3)4;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-8-13-6-9(7-14-8)12-15-10(2,3)11(4,5)16-12;2*1-8-3-4-11(14-5-8)10-6-12-9(2)13-7-10;3-2(4,5)1-6;;;;/h6-9,11,16H,4-5,10H2,1-3H3,(H2,20,23)(H,24,26);7-9,11H,6,10H2,1-5H3;5-6H,1-4H3,(H,15,17)(H,18,19)(H,14,16,20);6,8H,5,7H2,1-4H3;6-7H,1-5H3;6-8,11,14H,3-5H2,1-2H3;6-8H,3-5H2,1-2H3;1H;1H4;;;/q;;;;;;;;;;+1;-1/t11-,16+;;;;;;;;;;;/m1.........../s1.

What are the key properties of CID 165037823?

CID 165037823 has a molecular weight of 2047.95 g/mol, XLogP of 13.20, 10 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165037823 is sourced from PubChem (CID 165037823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).