(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

C52H93N2O11PS — CID 156987933

About (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetracos-15-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)-tetracos-15-enoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (PubChem CID 156987933) has the molecular formula C52H93N2O11PS and a molecular weight of 985.36 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)-tetracos-15-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)-tetracos-15-enoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• PubChem CID: 156987933
• Molecular Formula: C52H93N2O11PS
• Molecular Weight: 985.36 g/mol
• Exact Mass: 984.62
• IUPAC Name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetracos-15-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)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@@H](O)CCCC(=O)O
• InChI: InChI=1S/C52H93N2O11PS/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-40-51(58)65-46(44-64-66(60,61)63-42-41-53)43-62-52(59)47(54)45-67-49(48(55)37-36-39-50(56)57)38-34-32-30-28-26-16-14-12-10-8-6-4-2/h12,14,17-18,26,28,30,32,34,38,46-49,55H,3-11,13,15-16,19-25,27,29,31,33,35-37,39-45,53-54H2,1-2H3,(H,56,57)(H,60,61)/b14-12-,18-17-,28-26-,32-30+,38-34+/t46-,47+,48+,49-/m1/s1
• InChIKey: FRNQMFLIWFYFMS-OPDUMTOVSA-N
• XLogP: 12.15
• TPSA: 217.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 48
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.36
LogP ≤ 5	12.15
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)-tetracos-15-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)-tetracos-15-enoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (CID 156987933) is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetracos-15-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)-tetracos-15-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)-tetracos-15-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)CCCCCCCCCCCCC/C=C\CCCCCCCC)[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)-tetracos-15-enoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

The InChIKey is FRNQMFLIWFYFMS-OPDUMTOVSA-N. The full InChI is InChI=1S/C52H93N2O11PS/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-40-51(58)65-46(44-64-66(60,61)63-42-41-53)43-62-52(59)47(54)45-67-49(48(55)37-36-39-50(56)57)38-34-32-30-28-26-16-14-12-10-8-6-4-2/h12,14,17-18,26,28,30,32,34,38,46-49,55H,3-11,13,15-16,19-25,27,29,31,33,35-37,39-45,53-54H2,1-2H3,(H,56,57)(H,60,61)/b14-12-,18-17-,28-26-,32-30+,38-34+/t46-,47+,48+,49-/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)-tetracos-15-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)-tetracos-15-enoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid has a molecular weight of 985.36 g/mol, XLogP of 12.15, 48 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)-tetracos-15-enoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid is sourced from PubChem (CID 156987933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).