(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

C45H79NO8S — CID 157007940

About (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (PubChem CID 157007940) has the molecular formula C45H79NO8S and a molecular weight of 794.19 g/mol. Its IUPAC name is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propoxy]-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-[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• PubChem CID: 157007940
• Molecular Formula: C45H79NO8S
• Molecular Weight: 794.19 g/mol
• Exact Mass: 793.55
• IUPAC Name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propoxy]-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)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCC(C)C)[C@@H](O)CCCC(=O)O
• InChI: InChI=1S/C45H79NO8S/c1-4-5-6-7-8-9-10-15-18-21-24-27-32-42(41(48)31-29-33-43(49)50)55-37-40(46)45(52)54-36-39(47)35-53-44(51)34-28-25-22-19-16-13-11-12-14-17-20-23-26-30-38(2)3/h8-9,15,18,21,24,27,32,38-42,47-48H,4-7,10-14,16-17,19-20,22-23,25-26,28-31,33-37,46H2,1-3H3,(H,49,50)/b9-8-,18-15-,24-21+,32-27+/t39-,40+,41+,42-/m1/s1
• InChIKey: KLWGBYFIPXXVFQ-OFGJHFCTSA-N
• XLogP: 10.18
• TPSA: 156.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.19
LogP ≤ 5	10.18
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-[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propoxy]-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-[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (CID 157007940) is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propoxy]-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-[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propoxy]-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-[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propoxy]-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)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCC(C)C)[C@@H](O)CCCC(=O)O.

What is the InChIKey of (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

The InChIKey is KLWGBYFIPXXVFQ-OFGJHFCTSA-N. The full InChI is InChI=1S/C45H79NO8S/c1-4-5-6-7-8-9-10-15-18-21-24-27-32-42(41(48)31-29-33-43(49)50)55-37-40(46)45(52)54-36-39(47)35-53-44(51)34-28-25-22-19-16-13-11-12-14-17-20-23-26-30-38(2)3/h8-9,15,18,21,24,27,32,38-42,47-48H,4-7,10-14,16-17,19-20,22-23,25-26,28-31,33-37,46H2,1-3H3,(H,49,50)/b9-8-,18-15-,24-21+,32-27+/t39-,40+,41+,42-/m1/s1.

What are the key properties of (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid has a molecular weight of 794.19 g/mol, XLogP of 10.18, 38 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-[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid is sourced from PubChem (CID 157007940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).