CID 158723885

C120H95N17O24S — CID 158723885

About CID 158723885

CID 158723885 (PubChem CID 158723885) has the molecular formula C120H95N17O24S and a molecular weight of 2191.24 g/mol.

Molecular Properties

• Compound Name: CID 158723885
• PubChem CID: 158723885
• Molecular Formula: C120H95N17O24S
• Molecular Weight: 2191.24 g/mol
• Exact Mass: 2189.65
• IUPAC Name: —
• SMILES: COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3cc(C(=O)OC)ccc3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3cccc(C)c3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3cccc(C)c3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3cccc(C)c3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3cccc(N)c3O)n2)cc1.N=S(=O)=O
• InChI: InChI=1S/C25H19N3O6.3C24H19N3O4.C23H18N4O4.HNO2S/c1-33-24(31)15-9-7-14(8-10-15)21-26-22(17-5-3-4-6-19(17)29)28-23(27-21)18-13-16(25(32)34-2)11-12-20(18)30;3*1-14-6-5-8-18(20(14)29)23-26-21(15-10-12-16(13-11-15)24(30)31-2)25-22(27-23)17-7-3-4-9-19(17)28;1-31-23(30)14-11-9-13(10-12-14)20-25-21(15-5-2-3-8-18(15)28)27-22(26-20)16-6-4-7-17(24)19(16)29;1-4(2)3/h3-13,29-30H,1-2H3;3*3-13,28-29H,1-2H3;2-12,28-29H,24H2,1H3;1H
• InChIKey: IKGGLRXTFRFHDU-UHFFFAOYSA-N
• XLogP: 20.27
• TPSA: 637.46 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 41
• Rotatable Bonds: 21
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2191.24
LogP ≤ 5	20.27
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158723885?

The IUPAC name of CID 158723885 (CID 158723885) is not available.

What is the SMILES notation for CID 158723885?

The canonical SMILES for CID 158723885 is COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3cc(C(=O)OC)ccc3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3cccc(C)c3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3cccc(C)c3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3cccc(C)c3O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3O)nc(-c3cccc(N)c3O)n2)cc1.N=S(=O)=O.

What is the InChIKey of CID 158723885?

The InChIKey is IKGGLRXTFRFHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O6.3C24H19N3O4.C23H18N4O4.HNO2S/c1-33-24(31)15-9-7-14(8-10-15)21-26-22(17-5-3-4-6-19(17)29)28-23(27-21)18-13-16(25(32)34-2)11-12-20(18)30;3*1-14-6-5-8-18(20(14)29)23-26-21(15-10-12-16(13-11-15)24(30)31-2)25-22(27-23)17-7-3-4-9-19(17)28;1-31-23(30)14-11-9-13(10-12-14)20-25-21(15-5-2-3-8-18(15)28)27-22(26-20)16-6-4-7-17(24)19(16)29;1-4(2)3/h3-13,29-30H,1-2H3;3*3-13,28-29H,1-2H3;2-12,28-29H,24H2,1H3;1H.

What are the key properties of CID 158723885?

CID 158723885 has a molecular weight of 2191.24 g/mol, XLogP of 20.27, 21 rotatable bonds, 12 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158723885 is sourced from PubChem (CID 158723885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).