CID 157302381

C104H115BBr3ClF2N22O23S15 — CID 157302381

About CID 157302381

CID 157302381 (PubChem CID 157302381) has the molecular formula C104H115BBr3ClF2N22O23S15 and a molecular weight of 2846.17 g/mol.

Molecular Properties

• Compound Name: CID 157302381
• PubChem CID: 157302381
• Molecular Formula: C104H115BBr3ClF2N22O23S15
• Molecular Weight: 2846.17 g/mol
• Exact Mass: 2840.16
• IUPAC Name: —
• SMILES: C.C.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.COC(=O)c1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.COC(=O)c1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)O)cn1.COC(=O)c1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)OC(C)(C)C)cn1.COC(=O)c1ncc(Br)cn1.Cl.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
• InChI: InChI=1S/C27H23BrFN7O5.C21H29BN2O5.C21H22N4O5.C17H14N4O5.C10H11BrFN3O.C6H5BrN2O2.2CH4.ClH.S5.S4.S3.S2.H2S/c1-14(37)24-18-8-15(16-10-30-25(31-11-16)27(40)41-2)6-7-19(18)36(34-24)13-23(38)35-12-17(29)9-20(35)26(39)33-22-5-3-4-21(28)32-22;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-12(26)18-15-8-13(14-9-22-19(23-10-14)20(28)29-5)6-7-16(15)25(24-18)11-17(27)30-21(2,3)4;1-9(22)15-12-5-10(3-4-13(12)21(20-15)8-14(23)24)11-6-18-16(19-7-11)17(25)26-2;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-11-6(10)5-8-2-4(7)3-9-5;;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-8,10-11,17,20H,9,12-13H2,1-2H3,(H,32,33,39);9-11H,12H2,1-8H3;6-10H,11H2,1-5H3;3-7H,8H2,1-2H3,(H,23,24);1-3,6-7,13H,4-5H2,(H,14,15,16);2-3H,1H3;2*1H4;1H;;;;;1H2/t17-,20+;;;;6-,7+;;;;;;;;;/m1...1........./s1
• InChIKey: HLIKWTQGFSVNDX-ZDZFMWIMSA-N
• XLogP: 14.77
• TPSA: 572.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 49
• Rotatable Bonds: 24
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2846.17
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157302381?

The IUPAC name of CID 157302381 (CID 157302381) is not available.

What is the SMILES notation for CID 157302381?

The canonical SMILES for CID 157302381 is C.C.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.COC(=O)c1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.COC(=O)c1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)O)cn1.COC(=O)c1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)OC(C)(C)C)cn1.COC(=O)c1ncc(Br)cn1.Cl.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.

What is the InChIKey of CID 157302381?

The InChIKey is HLIKWTQGFSVNDX-ZDZFMWIMSA-N. The full InChI is InChI=1S/C27H23BrFN7O5.C21H29BN2O5.C21H22N4O5.C17H14N4O5.C10H11BrFN3O.C6H5BrN2O2.2CH4.ClH.S5.S4.S3.S2.H2S/c1-14(37)24-18-8-15(16-10-30-25(31-11-16)27(40)41-2)6-7-19(18)36(34-24)13-23(38)35-12-17(29)9-20(35)26(39)33-22-5-3-4-21(28)32-22;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-12(26)18-15-8-13(14-9-22-19(23-10-14)20(28)29-5)6-7-16(15)25(24-18)11-17(27)30-21(2,3)4;1-9(22)15-12-5-10(3-4-13(12)21(20-15)8-14(23)24)11-6-18-16(19-7-11)17(25)26-2;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-11-6(10)5-8-2-4(7)3-9-5;;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-8,10-11,17,20H,9,12-13H2,1-2H3,(H,32,33,39);9-11H,12H2,1-8H3;6-10H,11H2,1-5H3;3-7H,8H2,1-2H3,(H,23,24);1-3,6-7,13H,4-5H2,(H,14,15,16);2-3H,1H3;2*1H4;1H;;;;;1H2/t17-,20+;;;;6-,7+;;;;;;;;;/m1...1........./s1.

What are the key properties of CID 157302381?

CID 157302381 has a molecular weight of 2846.17 g/mol, XLogP of 14.77, 24 rotatable bonds, 4 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157302381 is sourced from PubChem (CID 157302381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).