CID 158038981

C₅₄H₇₃BrK₂NaO₂₀ — CID 158038981

About CID 158038981

CID 158038981 (PubChem CID 158038981) has the molecular formula C₅₄H₇₃BrK₂NaO₂₀ and a molecular weight of 1223.25 g/mol.

Molecular Properties

• Compound Name: CID 158038981
• PubChem CID: 158038981
• Molecular Formula: C₅₄H₇₃BrK₂NaO₂₀
• Molecular Weight: 1223.25 g/mol
• Exact Mass: 1221.31
• IUPAC Name: —
• SMILES: BrC1CCCC1.COC(=O)/C(=C/c1ccc(OC)c(OC2CCCC2)c1)CCC(=O)O.COC(=O)CCCC(=O)OC.COc1ccc(C=O)cc1O.COc1ccc(C=O)cc1OC1CCCC1.C[O-].O=CO[O-].[K+].[K].[Na+]
• InChI: InChI=1S/C19H24O6.C13H16O3.C8H8O3.C7H12O4.C5H9Br.CH2O3.CH3O.2K.Na/c1-23-16-9-7-13(12-17(16)25-15-5-3-4-6-15)11-14(19(22)24-2)8-10-18(20)21;1-15-12-7-6-10(9-14)8-13(12)16-11-4-2-3-5-11;1-11-8-3-2-6(5-9)4-7(8)10;1-10-6(8)4-3-5-7(9)11-2;6-5-3-1-2-4-5;2-1-4-3;1-2;;;/h7,9,11-12,15H,3-6,8,10H2,1-2H3,(H,20,21);6-9,11H,2-5H2,1H3;2-5,10H,1H3;3-5H2,1-2H3;5H,1-4H2;1,3H;1H3;;;/q;;;;;;-1;;2*+1/p-1/b14-11+
• InChIKey: JKPYYCTZANZGKS-OCGBOPDPSA-M
• XLogP: 1.35
• TPSA: 289.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1223.25
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158038981?

The IUPAC name of CID 158038981 (CID 158038981) is not available.

What is the SMILES notation for CID 158038981?

The canonical SMILES for CID 158038981 is BrC1CCCC1.COC(=O)/C(=C/c1ccc(OC)c(OC2CCCC2)c1)CCC(=O)O.COC(=O)CCCC(=O)OC.COc1ccc(C=O)cc1O.COc1ccc(C=O)cc1OC1CCCC1.C[O-].O=CO[O-].[K+].[K].[Na+].

What is the InChIKey of CID 158038981?

The InChIKey is JKPYYCTZANZGKS-OCGBOPDPSA-M. The full InChI is InChI=1S/C19H24O6.C13H16O3.C8H8O3.C7H12O4.C5H9Br.CH2O3.CH3O.2K.Na/c1-23-16-9-7-13(12-17(16)25-15-5-3-4-6-15)11-14(19(22)24-2)8-10-18(20)21;1-15-12-7-6-10(9-14)8-13(12)16-11-4-2-3-5-11;1-11-8-3-2-6(5-9)4-7(8)10;1-10-6(8)4-3-5-7(9)11-2;6-5-3-1-2-4-5;2-1-4-3;1-2;;;/h7,9,11-12,15H,3-6,8,10H2,1-2H3,(H,20,21);6-9,11H,2-5H2,1H3;2-5,10H,1H3;3-5H2,1-2H3;5H,1-4H2;1,3H;1H3;;;/q;;;;;;-1;;2*+1/p-1/b14-11+;;;;;;;;;.

What are the key properties of CID 158038981?

CID 158038981 has a molecular weight of 1223.25 g/mol, XLogP of 1.35, 19 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158038981 is sourced from PubChem (CID 158038981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158038981 — identifiers, structure, computed properties (public domain)

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