(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

C55H92NO16PS — CID 156981181

About (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropan-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-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (PubChem CID 156981181) has the molecular formula C55H92NO16PS and a molecular weight of 1086.37 g/mol. Its IUPAC name is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropan-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-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• PubChem CID: 156981181
• Molecular Formula: C55H92NO16PS
• Molecular Weight: 1086.37 g/mol
• Exact Mass: 1085.59
• IUPAC Name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropan-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](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@@H](O)CCCC(=O)O
• InChI: InChI=1S/C55H92NO16PS/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-39-48(60)69-40-43(41-70-73(67,68)72-54-52(64)50(62)49(61)51(63)53(54)65)71-55(66)44(56)42-74-46(45(57)36-35-38-47(58)59)37-33-31-29-27-25-16-14-12-10-8-6-4-2/h12-15,18-19,21-22,25,27,29,31,33,37,43-46,49-54,57,61-65H,3-11,16-17,20,23-24,26,28,30,32,34-36,38-42,56H2,1-2H3,(H,58,59)(H,67,68)/b14-12-,15-13-,19-18-,22-21-,27-25-,31-29+,37-33+/t43-,44+,45+,46-,49?,50-,51+,52-,53-,54?/m1/s1
• InChIKey: ATNCXBBTJOIGTB-PFBWOAHRSA-N
• XLogP: 8.54
• TPSA: 293.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 44
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1086.37
LogP ≤ 5	8.54
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)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropan-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-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (CID 156981181) is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropan-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-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropan-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-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropan-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](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@@H](O)CCCC(=O)O.

What is the InChIKey of (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

The InChIKey is ATNCXBBTJOIGTB-PFBWOAHRSA-N. The full InChI is InChI=1S/C55H92NO16PS/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-39-48(60)69-40-43(41-70-73(67,68)72-54-52(64)50(62)49(61)51(63)53(54)65)71-55(66)44(56)42-74-46(45(57)36-35-38-47(58)59)37-33-31-29-27-25-16-14-12-10-8-6-4-2/h12-15,18-19,21-22,25,27,29,31,33,37,43-46,49-54,57,61-65H,3-11,16-17,20,23-24,26,28,30,32,34-36,38-42,56H2,1-2H3,(H,58,59)(H,67,68)/b14-12-,15-13-,19-18-,22-21-,27-25-,31-29+,37-33+/t43-,44+,45+,46-,49?,50-,51+,52-,53-,54?/m1/s1.

What are the key properties of (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropan-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-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid has a molecular weight of 1086.37 g/mol, XLogP of 8.54, 44 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)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid is sourced from PubChem (CID 156981181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).