(2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-(thiomorpholine-2-carbonylamino)oxyicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid

C29H36N2O5S — CID 170343766

About (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-(thiomorpholine-2-carbonylamino)oxyicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid

(2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-(thiomorpholine-2-carbonylamino)oxyicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid (PubChem CID 170343766) has the molecular formula C29H36N2O5S and a molecular weight of 524.68 g/mol. Its IUPAC name is (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-(thiomorpholine-2-carbonylamino)oxyicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid.

Molecular Properties

• Compound Name: (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-(thiomorpholine-2-carbonylamino)oxyicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
• PubChem CID: 170343766
• Molecular Formula: C29H36N2O5S
• Molecular Weight: 524.68 g/mol
• Exact Mass: 524.23
• IUPAC Name: (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-(thiomorpholine-2-carbonylamino)oxyicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
• SMILES: CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)ONC(=O)C1CNCCS1)/C=C/C(=O)O
• InChI: InChI=1S/C29H36N2O5S/c1-22(11-7-13-24(3)15-17-27(32)33)9-5-6-10-23(2)12-8-14-25(4)16-18-28(34)36-31-29(35)26-21-30-19-20-37-26/h5-18,26,30H,19-21H2,1-4H3,(H,31,35)(H,32,33)/b6-5+,11-7+,12-8+,17-15+,18-16+,22-9+,23-10+,24-13-,25-14+
• InChIKey: ONVMWMIFRPPJTM-ZLNILGNLSA-N
• XLogP: 4.92
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.68
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-(thiomorpholine-2-carbonylamino)oxyicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid?

The IUPAC name of (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-(thiomorpholine-2-carbonylamino)oxyicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid (CID 170343766) is (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-(thiomorpholine-2-carbonylamino)oxyicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid.

What is the SMILES notation for (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-(thiomorpholine-2-carbonylamino)oxyicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid?

The canonical SMILES for (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-(thiomorpholine-2-carbonylamino)oxyicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid is CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)ONC(=O)C1CNCCS1)/C=C/C(=O)O.

What is the InChIKey of (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-(thiomorpholine-2-carbonylamino)oxyicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid?

The InChIKey is ONVMWMIFRPPJTM-ZLNILGNLSA-N. The full InChI is InChI=1S/C29H36N2O5S/c1-22(11-7-13-24(3)15-17-27(32)33)9-5-6-10-23(2)12-8-14-25(4)16-18-28(34)36-31-29(35)26-21-30-19-20-37-26/h5-18,26,30H,19-21H2,1-4H3,(H,31,35)(H,32,33)/b6-5+,11-7+,12-8+,17-15+,18-16+,22-9+,23-10+,24-13-,25-14+.

What are the key properties of (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-(thiomorpholine-2-carbonylamino)oxyicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid?

(2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-(thiomorpholine-2-carbonylamino)oxyicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid has a molecular weight of 524.68 g/mol, XLogP of 4.92, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-(thiomorpholine-2-carbonylamino)oxyicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid is sourced from PubChem (CID 170343766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).