(2S)-2-amino-3-[hydroxy-[(2R)-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C46H82NO13P — CID 156985594

About (2S)-2-amino-3-[hydroxy-[(2R)-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 156985594) has the molecular formula C46H82NO13P and a molecular weight of 888.13 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 156985594
• Molecular Formula: C46H82NO13P
• Molecular Weight: 888.13 g/mol
• Exact Mass: 887.55
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C46H82NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-45(52)60-38(35-58-61(55,56)59-36-41(47)46(53)54)34-57-44(51)29-25-22-21-24-28-39-40(43(50)33-42(39)49)32-31-37(48)27-23-6-4-2/h12-13,31-32,37-41,43,48,50H,3-11,14-30,33-36,47H2,1-2H3,(H,53,54)(H,55,56)/b13-12-,32-31+/t37-,38+,39+,40+,41-,43+/m0/s1
• InChIKey: MXUCISYUWHZAGO-QMMIEIDZSA-N
• XLogP: 9.21
• TPSA: 229.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 40
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.13
LogP ≤ 5	9.21
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 156985594) is (2S)-2-amino-3-[hydroxy-[(2R)-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is MXUCISYUWHZAGO-QMMIEIDZSA-N. The full InChI is InChI=1S/C46H82NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-45(52)60-38(35-58-61(55,56)59-36-41(47)46(53)54)34-57-44(51)29-25-22-21-24-28-39-40(43(50)33-42(39)49)32-31-37(48)27-23-6-4-2/h12-13,31-32,37-41,43,48,50H,3-11,14-30,33-36,47H2,1-2H3,(H,53,54)(H,55,56)/b13-12-,32-31+/t37-,38+,39+,40+,41-,43+/m0/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 888.13 g/mol, XLogP of 9.21, 40 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[hydroxy-[(2R)-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 156985594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).