(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

About (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-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-[(2R)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (PubChem CID 156969455) has the molecular formula C48H76NO11PS and a molecular weight of 906.17 g/mol. Its IUPAC name is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-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-[(2R)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
PubChem CID	156969455
Molecular Formula	C48H76NO11PS
Molecular Weight	906.17 g/mol
Exact Mass	905.49
IUPAC Name	(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
SMILES	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)[C@@H](N)CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC)[C@@H](O)CCCC(=O)O
InChI	InChI=1S/C48H76NO11PS/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-38-47(53)58-39-42(40-59-61(55,56)57)60-48(54)43(49)41-62-45(44(50)35-34-37-46(51)52)36-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,23-26,28,30,32,36,42-45,50H,3-4,6,8-10,15-16,19,22,27,29,31,33-35,37-41,49H2,1-2H3,(H,51,52)(H2,55,56,57)/b7-5-,13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,30-28+,36-32+/t42-,43+,44+,45-/m1/s1
InChIKey	YAGJGAXLKKVCOA-JROQIKFCSA-N
XLogP	10.49
TPSA	202.91 Å²
H-Bond Donors	5
H-Bond Acceptors	10
Rotatable Bonds	39
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.17
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-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-[(2R)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (CID 156969455) is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-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-[(2R)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-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-[(2R)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)[C@@H](N)CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC)[C@@H](O)CCCC(=O)O.

What is the InChIKey of (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

The InChIKey is YAGJGAXLKKVCOA-JROQIKFCSA-N. The full InChI is InChI=1S/C48H76NO11PS/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-38-47(53)58-39-42(40-59-61(55,56)57)60-48(54)43(49)41-62-45(44(50)35-34-37-46(51)52)36-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,23-26,28,30,32,36,42-45,50H,3-4,6,8-10,15-16,19,22,27,29,31,33-35,37-41,49H2,1-2H3,(H,51,52)(H2,55,56,57)/b7-5-,13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,30-28+,36-32+/t42-,43+,44+,45-/m1/s1.

What are the key properties of (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-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-[(2R)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid has a molecular weight of 906.17 g/mol, XLogP of 10.49, 39 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid is sourced from PubChem (CID 156969455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).