[(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 12-methyltetradecanoate

C38H69O12P — CID 156970290

About [(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 12-methyltetradecanoate

[(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 12-methyltetradecanoate (PubChem CID 156970290) has the molecular formula C38H69O12P and a molecular weight of 748.93 g/mol. Its IUPAC name is [(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 12-methyltetradecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 12-methyltetradecanoate
• PubChem CID: 156970290
• Molecular Formula: C38H69O12P
• Molecular Weight: 748.93 g/mol
• Exact Mass: 748.45
• IUPAC Name: [(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 12-methyltetradecanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC(C)CC
• InChI: InChI=1S/C38H69O12P/c1-4-6-15-21-31(39)25-26-35-33(34(40)27-38(43)50-35)22-17-13-14-18-23-36(41)47-28-32(29-48-51(44,45)46)49-37(42)24-19-12-10-8-7-9-11-16-20-30(3)5-2/h13,17,25-26,30-35,38-40,43H,4-12,14-16,18-24,27-29H2,1-3H3,(H2,44,45,46)/b17-13-,26-25+/t30?,31-,32+,33-,34-,35+,38?/m0/s1
• InChIKey: KHJGGOYPFAURFY-YPBOUJILSA-N
• XLogP: 7.20
• TPSA: 189.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.93
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	5
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 12-methyltetradecanoate?

The IUPAC name of [(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 12-methyltetradecanoate (CID 156970290) is [(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 12-methyltetradecanoate.

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

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

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

The InChIKey is KHJGGOYPFAURFY-YPBOUJILSA-N. The full InChI is InChI=1S/C38H69O12P/c1-4-6-15-21-31(39)25-26-35-33(34(40)27-38(43)50-35)22-17-13-14-18-23-36(41)47-28-32(29-48-51(44,45)46)49-37(42)24-19-12-10-8-7-9-11-16-20-30(3)5-2/h13,17,25-26,30-35,38-40,43H,4-12,14-16,18-24,27-29H2,1-3H3,(H2,44,45,46)/b17-13-,26-25+/t30?,31-,32+,33-,34-,35+,38?/m0/s1.

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

[(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 12-methyltetradecanoate has a molecular weight of 748.93 g/mol, XLogP of 7.20, 30 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 12-methyltetradecanoate is sourced from PubChem (CID 156970290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).