methyl (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoate

C25H41NO5S — CID 10671952

About methyl (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoate

methyl (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoate (PubChem CID 10671952) has the molecular formula C25H41NO5S and a molecular weight of 467.67 g/mol. Its IUPAC name is methyl (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoate.

Molecular Properties

• Compound Name: methyl (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoate
• PubChem CID: 10671952
• Molecular Formula: C25H41NO5S
• Molecular Weight: 467.67 g/mol
• Exact Mass: 467.27
• IUPAC Name: methyl (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)OC)[C@@H](O)CCCC(=O)OC
• InChI: InChI=1S/C25H41NO5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-23(32-20-21(26)25(29)31-3)22(27)17-16-19-24(28)30-2/h8-9,11-15,18,21-23,27H,4-7,10,16-17,19-20,26H2,1-3H3/b9-8-,12-11-,14-13+,18-15+/t21-,22-,23+/m0/s1
• InChIKey: NKYZUFTVQVOYQO-LLZWLTTKSA-N
• XLogP: 4.49
• TPSA: 98.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.67
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoate?

The IUPAC name of methyl (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoate (CID 10671952) is methyl (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoate.

What is the SMILES notation for methyl (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoate?

The canonical SMILES for methyl (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoate is CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)OC)[C@@H](O)CCCC(=O)OC.

What is the InChIKey of methyl (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoate?

The InChIKey is NKYZUFTVQVOYQO-LLZWLTTKSA-N. The full InChI is InChI=1S/C25H41NO5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-23(32-20-21(26)25(29)31-3)22(27)17-16-19-24(28)30-2/h8-9,11-15,18,21-23,27H,4-7,10,16-17,19-20,26H2,1-3H3/b9-8-,12-11-,14-13+,18-15+/t21-,22-,23+/m0/s1.

What are the key properties of methyl (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoate?

methyl (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoate has a molecular weight of 467.67 g/mol, XLogP of 4.49, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoate is sourced from PubChem (CID 10671952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).