CID 172983538

C99H128BCl3I2N13O25S6 — CID 172983538

About CID 172983538

CID 172983538 (PubChem CID 172983538) has the molecular formula C99H128BCl3I2N13O25S6 and a molecular weight of 2463.56 g/mol.

Molecular Properties

• Compound Name: CID 172983538
• PubChem CID: 172983538
• Molecular Formula: C99H128BCl3I2N13O25S6
• Molecular Weight: 2463.56 g/mol
• Exact Mass: 2460.47
• IUPAC Name: —
• SMILES: C.C.C.COc1ccc(COC(=O)C2=C(/C=C/CCl)CSC3[C@H](N)C(=O)N23)cc1.COc1ccc(COC(=O)C2=C(/C=C/CI)CSC3[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4nsc(C)n4)C(=O)N23)cc1.COc1ccc(COC(=O)C2=C(/C=C\CCl)CSC3[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4nsc(C)n4)C(=O)N23)cc1.C[B]I.Cc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)O)ns1.Cl
• InChI: InChI=1S/C32H37ClN4O8S2.C32H37IN4O8S2.C18H19ClN2O4S.C13H19N3O5S.CH3BI.3CH4.ClH/c2*1-18-34-26(36-47-18)24(35-45-32(5,6)30(41)44-31(2,3)4)23(38)15-22-27(39)37-25(20(9-8-14-33)17-46-28(22)37)29(40)43-16-19-10-12-21(42-7)13-11-19;1-24-13-6-4-11(5-7-13)9-25-18(23)15-12(3-2-8-19)10-26-17-14(20)16(22)21(15)17;1-7-14-9(16-22-7)8(10(17)18)15-21-13(5,6)11(19)20-12(2,3)4;1-2-3;;;;/h2*8-13,22,28H,14-17H2,1-7H3;2-7,14,17H,8-10,20H2,1H3;1-6H3,(H,17,18);1H3;3*1H4;1H/b9-8-,35-24+;9-8+,35-24+;3-2+;15-8-;;;;;/t2*22-,28?;14-,17?;;;;;;/m111....../s1
• InChIKey: ROWAMSMPPPIJSA-VLKRKKOYSA-N
• XLogP: 17.38
• TPSA: 485.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 40
• Rotatable Bonds: 37
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2463.56
LogP ≤ 5	17.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 172983538?

The IUPAC name of CID 172983538 (CID 172983538) is not available.

What is the SMILES notation for CID 172983538?

The canonical SMILES for CID 172983538 is C.C.C.COc1ccc(COC(=O)C2=C(/C=C/CCl)CSC3[C@H](N)C(=O)N23)cc1.COc1ccc(COC(=O)C2=C(/C=C/CI)CSC3[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4nsc(C)n4)C(=O)N23)cc1.COc1ccc(COC(=O)C2=C(/C=C\CCl)CSC3[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4nsc(C)n4)C(=O)N23)cc1.C[B]I.Cc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)O)ns1.Cl.

What is the InChIKey of CID 172983538?

The InChIKey is ROWAMSMPPPIJSA-VLKRKKOYSA-N. The full InChI is InChI=1S/C32H37ClN4O8S2.C32H37IN4O8S2.C18H19ClN2O4S.C13H19N3O5S.CH3BI.3CH4.ClH/c2*1-18-34-26(36-47-18)24(35-45-32(5,6)30(41)44-31(2,3)4)23(38)15-22-27(39)37-25(20(9-8-14-33)17-46-28(22)37)29(40)43-16-19-10-12-21(42-7)13-11-19;1-24-13-6-4-11(5-7-13)9-25-18(23)15-12(3-2-8-19)10-26-17-14(20)16(22)21(15)17;1-7-14-9(16-22-7)8(10(17)18)15-21-13(5,6)11(19)20-12(2,3)4;1-2-3;;;;/h2*8-13,22,28H,14-17H2,1-7H3;2-7,14,17H,8-10,20H2,1H3;1-6H3,(H,17,18);1H3;3*1H4;1H/b9-8-,35-24+;9-8+,35-24+;3-2+;15-8-;;;;;/t2*22-,28?;14-,17?;;;;;;/m111....../s1.

What are the key properties of CID 172983538?

CID 172983538 has a molecular weight of 2463.56 g/mol, XLogP of 17.38, 37 rotatable bonds, 2 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for CID 172983538 is sourced from PubChem (CID 172983538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).