[(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] 15-methylhexadecanoate

C40H73O12P — CID 156971222

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] 15-methylhexadecanoate

[(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] 15-methylhexadecanoate (PubChem CID 156971222) has the molecular formula C40H73O12P and a molecular weight of 776.99 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] 15-methylhexadecanoate.

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] 15-methylhexadecanoate
• PubChem CID: 156971222
• Molecular Formula: C40H73O12P
• Molecular Weight: 776.99 g/mol
• Exact Mass: 776.48
• 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] 15-methylhexadecanoate
• 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)CCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C40H73O12P/c1-4-5-17-23-33(41)27-28-37-35(36(42)29-40(45)52-37)24-19-15-16-20-25-38(43)49-30-34(31-50-53(46,47)48)51-39(44)26-21-14-12-10-8-6-7-9-11-13-18-22-32(2)3/h15,19,27-28,32-37,40-42,45H,4-14,16-18,20-26,29-31H2,1-3H3,(H2,46,47,48)/b19-15-,28-27+/t33-,34+,35-,36-,37+,40?/m0/s1
• InChIKey: ATUANEWPMGHXMV-ZWTMDCEUSA-N
• XLogP: 7.98
• TPSA: 189.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.99
LogP ≤ 5	7.98
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] 15-methylhexadecanoate?

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] 15-methylhexadecanoate (CID 156971222) 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] 15-methylhexadecanoate.

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] 15-methylhexadecanoate?

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] 15-methylhexadecanoate 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)CCCCCCCCCCCCCC(C)C.

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] 15-methylhexadecanoate?

The InChIKey is ATUANEWPMGHXMV-ZWTMDCEUSA-N. The full InChI is InChI=1S/C40H73O12P/c1-4-5-17-23-33(41)27-28-37-35(36(42)29-40(45)52-37)24-19-15-16-20-25-38(43)49-30-34(31-50-53(46,47)48)51-39(44)26-21-14-12-10-8-6-7-9-11-13-18-22-32(2)3/h15,19,27-28,32-37,40-42,45H,4-14,16-18,20-26,29-31H2,1-3H3,(H2,46,47,48)/b19-15-,28-27+/t33-,34+,35-,36-,37+,40?/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] 15-methylhexadecanoate?

[(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] 15-methylhexadecanoate has a molecular weight of 776.99 g/mol, XLogP of 7.98, 32 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] 15-methylhexadecanoate is sourced from PubChem (CID 156971222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).