(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

C46H81N2O11PS — CID 156964581

About (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (PubChem CID 156964581) has the molecular formula C46H81N2O11PS and a molecular weight of 901.20 g/mol. Its IUPAC name is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• PubChem CID: 156964581
• Molecular Formula: C46H81N2O11PS
• Molecular Weight: 901.20 g/mol
• Exact Mass: 900.53
• IUPAC Name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-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](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\CCCCCC)[C@@H](O)CCCC(=O)O
• InChI: InChI=1S/C46H81N2O11PS/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-45(52)59-40(38-58-60(54,55)57-36-35-47)37-56-46(53)41(48)39-61-43(42(49)31-30-33-44(50)51)32-28-26-24-22-20-16-14-12-10-8-6-4-2/h12-15,20,22,24,26,28,32,40-43,49H,3-11,16-19,21,23,25,27,29-31,33-39,47-48H2,1-2H3,(H,50,51)(H,54,55)/b14-12-,15-13-,22-20-,26-24+,32-28+/t40-,41+,42+,43-/m1/s1
• InChIKey: BJGZQQOSNPGCRY-OVFKKPDOSA-N
• XLogP: 9.81
• TPSA: 217.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 42
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.20
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (CID 156964581) is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-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](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\CCCCCC)[C@@H](O)CCCC(=O)O.

What is the InChIKey of (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

The InChIKey is BJGZQQOSNPGCRY-OVFKKPDOSA-N. The full InChI is InChI=1S/C46H81N2O11PS/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-45(52)59-40(38-58-60(54,55)57-36-35-47)37-56-46(53)41(48)39-61-43(42(49)31-30-33-44(50)51)32-28-26-24-22-20-16-14-12-10-8-6-4-2/h12-15,20,22,24,26,28,32,40-43,49H,3-11,16-19,21,23,25,27,29-31,33-39,47-48H2,1-2H3,(H,50,51)(H,54,55)/b14-12-,15-13-,22-20-,26-24+,32-28+/t40-,41+,42+,43-/m1/s1.

What are the key properties of (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid has a molecular weight of 901.20 g/mol, XLogP of 9.81, 42 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid is sourced from PubChem (CID 156964581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).