[(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 12-methyltridecanoate

C38H70O16P2 — CID 156978389

About [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 12-methyltridecanoate

[(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 12-methyltridecanoate (PubChem CID 156978389) has the molecular formula C38H70O16P2 and a molecular weight of 844.91 g/mol. Its IUPAC name is [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 12-methyltridecanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 12-methyltridecanoate
• PubChem CID: 156978389
• Molecular Formula: C38H70O16P2
• Molecular Weight: 844.91 g/mol
• Exact Mass: 844.41
• IUPAC Name: [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 12-methyltridecanoate
• SMILES: CCCCC[C@@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C38H70O16P2/c1-4-5-12-18-30(39)22-23-34-33(35(41)24-36(34)42)19-15-16-21-38(44)54-32(28-53-56(48,49)52-26-31(40)25-51-55(45,46)47)27-50-37(43)20-14-11-9-7-6-8-10-13-17-29(2)3/h15-16,22-23,29-36,39-42H,4-14,17-21,24-28H2,1-3H3,(H,48,49)(H2,45,46,47)/b16-15-,23-22+/t30-,31+,32-,33+,34-,35+,36-/m1/s1
• InChIKey: OJNBAZVZSKABAO-CNHISCFDSA-N
• XLogP: 5.79
• TPSA: 256.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	844.91
LogP ≤ 5	5.79
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)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 12-methyltridecanoate?

The IUPAC name of [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 12-methyltridecanoate (CID 156978389) is [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 12-methyltridecanoate.

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

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

What is the InChIKey of [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 12-methyltridecanoate?

The InChIKey is OJNBAZVZSKABAO-CNHISCFDSA-N. The full InChI is InChI=1S/C38H70O16P2/c1-4-5-12-18-30(39)22-23-34-33(35(41)24-36(34)42)19-15-16-21-38(44)54-32(28-53-56(48,49)52-26-31(40)25-51-55(45,46)47)27-50-37(43)20-14-11-9-7-6-8-10-13-17-29(2)3/h15-16,22-23,29-36,39-42H,4-14,17-21,24-28H2,1-3H3,(H,48,49)(H2,45,46,47)/b16-15-,23-22+/t30-,31+,32-,33+,34-,35+,36-/m1/s1.

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

[(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 12-methyltridecanoate has a molecular weight of 844.91 g/mol, XLogP of 5.79, 33 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 12-methyltridecanoate is sourced from PubChem (CID 156978389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).