(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

C49H79N2O13PS — CID 156986056

About (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-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-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (PubChem CID 156986056) has the molecular formula C49H79N2O13PS and a molecular weight of 967.21 g/mol. Its IUPAC name is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-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-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• PubChem CID: 156986056
• Molecular Formula: C49H79N2O13PS
• Molecular Weight: 967.21 g/mol
• Exact Mass: 966.50
• IUPAC Name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)[C@@H](N)CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC)[C@@H](O)CCCC(=O)O)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C49H79N2O13PS/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-47(55)64-41(38-62-65(59,60)63-39-42(50)48(56)57)37-61-49(58)43(51)40-66-45(44(52)33-32-35-46(53)54)34-30-28-26-24-22-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-22,24,26,28,30,34,41-45,52H,3-4,6,8-10,15-16,19,23,25,27,29,31-33,35-40,50-51H2,1-2H3,(H,53,54)(H,56,57)(H,59,60)/b7-5-,13-11-,14-12-,18-17-,21-20-,24-22-,28-26+,34-30+/t41-,42+,43+,44+,45-/m1/s1
• InChIKey: BGXYSXKUWPNBLV-FEZOBMTPSA-N
• XLogP: 9.37
• TPSA: 255.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 42
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	967.21
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-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-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (CID 156986056) is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-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-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-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-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)[C@@H](N)CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC)[C@@H](O)CCCC(=O)O)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

The InChIKey is BGXYSXKUWPNBLV-FEZOBMTPSA-N. The full InChI is InChI=1S/C49H79N2O13PS/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-47(55)64-41(38-62-65(59,60)63-39-42(50)48(56)57)37-61-49(58)43(51)40-66-45(44(52)33-32-35-46(53)54)34-30-28-26-24-22-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-22,24,26,28,30,34,41-45,52H,3-4,6,8-10,15-16,19,23,25,27,29,31-33,35-40,50-51H2,1-2H3,(H,53,54)(H,56,57)(H,59,60)/b7-5-,13-11-,14-12-,18-17-,21-20-,24-22-,28-26+,34-30+/t41-,42+,43+,44+,45-/m1/s1.

What are the key properties of (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-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-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid has a molecular weight of 967.21 g/mol, XLogP of 9.37, 42 rotatable bonds, 6 hydrogen bond donors, and 13 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-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid is sourced from PubChem (CID 156986056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).