(2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C₄₀H₇₄NO₁₃P — CID 156984247

About (2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 156984247) has the molecular formula C₄₀H₇₄NO₁₃P and a molecular weight of 808.00 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 156984247
• Molecular Formula: C₄₀H₇₄NO₁₃P
• Molecular Weight: 808.00 g/mol
• Exact Mass: 807.49
• IUPAC Name: (2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C40H74NO13P/c1-3-5-7-8-9-10-11-12-13-14-19-23-38(45)51-28-32(29-52-55(49,50)53-30-35(41)40(47)48)54-39(46)24-20-16-15-18-22-33-34(37(44)27-36(33)43)26-25-31(42)21-17-6-4-2/h25-26,31-37,42-44H,3-24,27-30,41H2,1-2H3,(H,47,48)(H,49,50)/b26-25+/t31-,32+,33+,34+,35-,36-,37+/m0/s1
• InChIKey: RCGRYGOYJWDHPZ-RLYZIOMSSA-N
• XLogP: 6.88
• TPSA: 232.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	808.00
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	6
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-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 156984247) is (2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is RCGRYGOYJWDHPZ-RLYZIOMSSA-N. The full InChI is InChI=1S/C40H74NO13P/c1-3-5-7-8-9-10-11-12-13-14-19-23-38(45)51-28-32(29-52-55(49,50)53-30-35(41)40(47)48)54-39(46)24-20-16-15-18-22-33-34(37(44)27-36(33)43)26-25-31(42)21-17-6-4-2/h25-26,31-37,42-44H,3-24,27-30,41H2,1-2H3,(H,47,48)(H,49,50)/b26-25+/t31-,32+,33+,34+,35-,36-,37+/m0/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 808.00 g/mol, XLogP of 6.88, 35 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 156984247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156984247 — identifiers, structure, computed properties (public domain)

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