(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

C52H84NO16PS — CID 156980870

About (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (PubChem CID 156980870) has the molecular formula C52H84NO16PS and a molecular weight of 1042.28 g/mol. Its IUPAC name is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• PubChem CID: 156980870
• Molecular Formula: C52H84NO16PS
• Molecular Weight: 1042.28 g/mol
• Exact Mass: 1041.52
• IUPAC Name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@@H](O)CCCC(=O)O
• InChI: InChI=1S/C52H84NO16PS/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-45(57)68-40(38-67-70(64,65)69-51-49(61)47(59)46(58)48(60)50(51)62)37-66-52(63)41(53)39-71-43(42(54)33-32-35-44(55)56)34-30-28-26-24-22-16-14-12-10-8-6-4-2/h11-14,17-18,20-22,24-28,30,34,40-43,46-51,54,58-62H,3-10,15-16,19,23,29,31-33,35-39,53H2,1-2H3,(H,55,56)(H,64,65)/b13-11-,14-12-,18-17-,21-20-,24-22-,27-25-,28-26+,34-30+/t40-,41+,42+,43-,46?,47-,48+,49-,50-,51?/m1/s1
• InChIKey: LGVLXHRKYZHPBB-LYIXUKCDSA-N
• XLogP: 7.15
• TPSA: 293.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 40
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1042.28
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

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-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (CID 156980870) is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCC/C=C\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)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

The InChIKey is LGVLXHRKYZHPBB-LYIXUKCDSA-N. The full InChI is InChI=1S/C52H84NO16PS/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-45(57)68-40(38-67-70(64,65)69-51-49(61)47(59)46(58)48(60)50(51)62)37-66-52(63)41(53)39-71-43(42(54)33-32-35-44(55)56)34-30-28-26-24-22-16-14-12-10-8-6-4-2/h11-14,17-18,20-22,24-28,30,34,40-43,46-51,54,58-62H,3-10,15-16,19,23,29,31-33,35-39,53H2,1-2H3,(H,55,56)(H,64,65)/b13-11-,14-12-,18-17-,21-20-,24-22-,27-25-,28-26+,34-30+/t40-,41+,42+,43-,46?,47-,48+,49-,50-,51?/m1/s1.

What are the key properties of (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid has a molecular weight of 1042.28 g/mol, XLogP of 7.15, 40 rotatable bonds, 9 hydrogen bond donors, and 16 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-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid is sourced from PubChem (CID 156980870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).