[(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 12-methyltridecanoate

C40H74O17P2 — CID 156978383

About [(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 12-methyltridecanoate

[(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 12-methyltridecanoate (PubChem CID 156978383) has the molecular formula C40H74O17P2 and a molecular weight of 888.96 g/mol. Its IUPAC name is [(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 12-methyltridecanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 12-methyltridecanoate
• PubChem CID: 156978383
• Molecular Formula: C40H74O17P2
• Molecular Weight: 888.96 g/mol
• Exact Mass: 888.44
• IUPAC Name: [(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 12-methyltridecanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C40H74O17P2/c1-4-5-14-20-32(41)24-25-37-35(36(43)26-40(46)57-37)21-16-12-13-18-23-39(45)56-34(30-55-59(50,51)54-28-33(42)27-53-58(47,48)49)29-52-38(44)22-17-11-9-7-6-8-10-15-19-31(2)3/h12,16,24-25,31-37,40-43,46H,4-11,13-15,17-23,26-30H2,1-3H3,(H,50,51)(H2,47,48,49)/b16-12-,25-24+/t32-,33-,34+,35-,36-,37+,40?/m0/s1
• InChIKey: JDDXVQJFPUDFKZ-MJDVHPPXSA-N
• XLogP: 6.30
• TPSA: 265.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 35
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	888.96
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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 [(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 12-methyltridecanoate?

The IUPAC name of [(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 12-methyltridecanoate (CID 156978383) is [(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 12-methyltridecanoate.

What is the SMILES notation for [(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 12-methyltridecanoate?

The canonical SMILES for [(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 12-methyltridecanoate is CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 12-methyltridecanoate?

The InChIKey is JDDXVQJFPUDFKZ-MJDVHPPXSA-N. The full InChI is InChI=1S/C40H74O17P2/c1-4-5-14-20-32(41)24-25-37-35(36(43)26-40(46)57-37)21-16-12-13-18-23-39(45)56-34(30-55-59(50,51)54-28-33(42)27-53-58(47,48)49)29-52-38(44)22-17-11-9-7-6-8-10-15-19-31(2)3/h12,16,24-25,31-37,40-43,46H,4-11,13-15,17-23,26-30H2,1-3H3,(H,50,51)(H2,47,48,49)/b16-12-,25-24+/t32-,33-,34+,35-,36-,37+,40?/m0/s1.

What are the key properties of [(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 12-methyltridecanoate?

[(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 12-methyltridecanoate has a molecular weight of 888.96 g/mol, XLogP of 6.30, 35 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 12-methyltridecanoate is sourced from PubChem (CID 156978383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).