[(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-methyltetradecanoate

C41H76O17P2 — CID 156977759

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-methyltetradecanoate

[(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-methyltetradecanoate (PubChem CID 156977759) has the molecular formula C41H76O17P2 and a molecular weight of 902.99 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-methyltetradecanoate.

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-methyltetradecanoate
• PubChem CID: 156977759
• Molecular Formula: C41H76O17P2
• Molecular Weight: 902.99 g/mol
• Exact Mass: 902.46
• 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-methyltetradecanoate
• 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)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C41H76O17P2/c1-4-6-15-21-33(42)25-26-38-36(37(44)27-41(47)58-38)22-17-13-14-19-24-40(46)57-35(31-56-60(51,52)55-29-34(43)28-54-59(48,49)50)30-53-39(45)23-18-12-10-8-7-9-11-16-20-32(3)5-2/h13,17,25-26,32-38,41-44,47H,4-12,14-16,18-24,27-31H2,1-3H3,(H,51,52)(H2,48,49,50)/b17-13-,26-25+/t32?,33-,34-,35+,36-,37-,38+,41?/m0/s1
• InChIKey: PJYNGZPOKBCXFL-KUWWRTJMSA-N
• XLogP: 6.69
• TPSA: 265.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	902.99
LogP ≤ 5	6.69
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-methyltetradecanoate?

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-methyltetradecanoate (CID 156977759) 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-methyltetradecanoate.

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-methyltetradecanoate?

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-methyltetradecanoate 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)CC)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-methyltetradecanoate?

The InChIKey is PJYNGZPOKBCXFL-KUWWRTJMSA-N. The full InChI is InChI=1S/C41H76O17P2/c1-4-6-15-21-33(42)25-26-38-36(37(44)27-41(47)58-38)22-17-13-14-19-24-40(46)57-35(31-56-60(51,52)55-29-34(43)28-54-59(48,49)50)30-53-39(45)23-18-12-10-8-7-9-11-16-20-32(3)5-2/h13,17,25-26,32-38,41-44,47H,4-12,14-16,18-24,27-31H2,1-3H3,(H,51,52)(H2,48,49,50)/b17-13-,26-25+/t32?,33-,34-,35+,36-,37-,38+,41?/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-methyltetradecanoate?

[(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-methyltetradecanoate has a molecular weight of 902.99 g/mol, XLogP of 6.69, 36 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-methyltetradecanoate is sourced from PubChem (CID 156977759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).