[(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate

C42H76O16P2 — CID 156975779

About [(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate

[(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate (PubChem CID 156975779) has the molecular formula C42H76O16P2 and a molecular weight of 899.00 g/mol. Its IUPAC name is [(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate
• PubChem CID: 156975779
• Molecular Formula: C42H76O16P2
• Molecular Weight: 899.00 g/mol
• Exact Mass: 898.46
• IUPAC Name: [(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C42H76O16P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-22-26-42(48)58-36(33-57-60(52,53)56-31-35(44)30-55-59(49,50)51)32-54-41(47)25-21-18-17-20-24-37-38(40(46)29-39(37)45)28-27-34(43)23-19-6-4-2/h10-11,17,20,27-28,34-40,43-46H,3-9,12-16,18-19,21-26,29-33H2,1-2H3,(H,52,53)(H2,49,50,51)/b11-10-,20-17+,28-27+/t34-,35-,36+,37+,38+,39-,40+/m0/s1
• InChIKey: JKBCXVCVCLGJER-KKNZCPCVSA-N
• XLogP: 7.27
• TPSA: 256.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 37
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	899.00
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate?

The IUPAC name of [(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate (CID 156975779) is [(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate.

What is the SMILES notation for [(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate?

The canonical SMILES for [(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate?

The InChIKey is JKBCXVCVCLGJER-KKNZCPCVSA-N. The full InChI is InChI=1S/C42H76O16P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-22-26-42(48)58-36(33-57-60(52,53)56-31-35(44)30-55-59(49,50)51)32-54-41(47)25-21-18-17-20-24-37-38(40(46)29-39(37)45)28-27-34(43)23-19-6-4-2/h10-11,17,20,27-28,34-40,43-46H,3-9,12-16,18-19,21-26,29-33H2,1-2H3,(H,52,53)(H2,49,50,51)/b11-10-,20-17+,28-27+/t34-,35-,36+,37+,38+,39-,40+/m0/s1.

What are the key properties of [(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate?

[(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate has a molecular weight of 899.00 g/mol, XLogP of 7.27, 37 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate is sourced from PubChem (CID 156975779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).