(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

C41H71NO8S — CID 157007108

About (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (PubChem CID 157007108) has the molecular formula C41H71NO8S and a molecular weight of 738.09 g/mol. Its IUPAC name is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid.

Molecular Properties

• Compound Name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• PubChem CID: 157007108
• Molecular Formula: C41H71NO8S
• Molecular Weight: 738.09 g/mol
• Exact Mass: 737.49
• IUPAC Name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)CCCC(=O)O
• InChI: InChI=1S/C41H71NO8S/c1-4-5-6-7-8-9-10-11-14-17-20-23-28-38(37(44)27-25-29-39(45)46)51-33-36(42)41(48)50-35(31-43)32-49-40(47)30-24-21-18-15-12-13-16-19-22-26-34(2)3/h8-9,11,14,17,20,23,28,34-38,43-44H,4-7,10,12-13,15-16,18-19,21-22,24-27,29-33,42H2,1-3H3,(H,45,46)/b9-8-,14-11-,20-17+,28-23+/t35-,36-,37-,38+/m0/s1
• InChIKey: NIYPTZOKXLWFCO-GYFTXRQFSA-N
• XLogP: 8.62
• TPSA: 156.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.09
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

The IUPAC name of (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (CID 157007108) is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid.

What is the SMILES notation for (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

The canonical SMILES for (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid is CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)CCCC(=O)O.

What is the InChIKey of (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

The InChIKey is NIYPTZOKXLWFCO-GYFTXRQFSA-N. The full InChI is InChI=1S/C41H71NO8S/c1-4-5-6-7-8-9-10-11-14-17-20-23-28-38(37(44)27-25-29-39(45)46)51-33-36(42)41(48)50-35(31-43)32-49-40(47)30-24-21-18-15-12-13-16-19-22-26-34(2)3/h8-9,11,14,17,20,23,28,34-38,43-44H,4-7,10,12-13,15-16,18-19,21-22,24-27,29-33,42H2,1-3H3,(H,45,46)/b9-8-,14-11-,20-17+,28-23+/t35-,36-,37-,38+/m0/s1.

What are the key properties of (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid has a molecular weight of 738.09 g/mol, XLogP of 8.62, 34 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid is sourced from PubChem (CID 157007108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).