(2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid

C42H70NO11P — CID 156984234

About (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 156984234) has the molecular formula C42H70NO11P and a molecular weight of 795.99 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 156984234
• Molecular Formula: C42H70NO11P
• Molecular Weight: 795.99 g/mol
• Exact Mass: 795.47
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C42H70NO11P/c1-3-5-7-8-9-10-14-19-22-25-29-33-41(46)54-38(35-52-55(49,50)53-36-39(43)42(47)48)34-51-40(45)32-28-24-21-18-16-13-11-12-15-17-20-23-27-31-37(44)30-26-6-4-2/h6,12-13,15-16,20-21,23-24,26-27,31,37-39,44H,3-5,7-11,14,17-19,22,25,28-30,32-36,43H2,1-2H3,(H,47,48)(H,49,50)/b15-12-,16-13-,23-20+,24-21-,26-6-,31-27+/t37?,38-,39+/m1/s1
• InChIKey: XUZWHUANAPWDNV-UJGDSEFBSA-N
• XLogP: 9.14
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.99
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 156984234) is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is XUZWHUANAPWDNV-UJGDSEFBSA-N. The full InChI is InChI=1S/C42H70NO11P/c1-3-5-7-8-9-10-14-19-22-25-29-33-41(46)54-38(35-52-55(49,50)53-36-39(43)42(47)48)34-51-40(45)32-28-24-21-18-16-13-11-12-15-17-20-23-27-31-37(44)30-26-6-4-2/h6,12-13,15-16,20-21,23-24,26-27,31,37-39,44H,3-5,7-11,14,17-19,22,25,28-30,32-36,43H2,1-2H3,(H,47,48)(H,49,50)/b15-12-,16-13-,23-20+,24-21-,26-6-,31-27+/t37?,38-,39+/m1/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 795.99 g/mol, XLogP of 9.14, 36 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 156984234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).