[(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 12-methyltetradecanoate

C41H75O14P — CID 156974015

About [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 12-methyltetradecanoate

[(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 12-methyltetradecanoate (PubChem CID 156974015) has the molecular formula C41H75O14P and a molecular weight of 823.01 g/mol. Its IUPAC name is [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 12-methyltetradecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 12-methyltetradecanoate
• PubChem CID: 156974015
• Molecular Formula: C41H75O14P
• Molecular Weight: 823.01 g/mol
• Exact Mass: 822.49
• IUPAC Name: [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 12-methyltetradecanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC(C)CC)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C41H75O14P/c1-4-6-13-19-32(43)23-24-36-37(39(47)26-38(36)46)25-33(44)20-16-17-21-40(48)52-29-35(30-54-56(50,51)53-28-34(45)27-42)55-41(49)22-15-12-10-8-7-9-11-14-18-31(3)5-2/h23-24,31-32,34-39,42-43,45-47H,4-22,25-30H2,1-3H3,(H,50,51)/b24-23+/t31?,32-,34-,35+,36+,37+,38+,39-/m0/s1
• InChIKey: UEXLHMSDLQAWER-HUXBGMNYSA-N
• XLogP: 6.25
• TPSA: 226.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 35
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	823.01
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	6
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-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 12-methyltetradecanoate?

The IUPAC name of [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 12-methyltetradecanoate (CID 156974015) is [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 12-methyltetradecanoate.

What is the SMILES notation for [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 12-methyltetradecanoate?

The canonical SMILES for [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 12-methyltetradecanoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC(C)CC)[C@@H](O)C[C@H]1O.

What is the InChIKey of [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 12-methyltetradecanoate?

The InChIKey is UEXLHMSDLQAWER-HUXBGMNYSA-N. The full InChI is InChI=1S/C41H75O14P/c1-4-6-13-19-32(43)23-24-36-37(39(47)26-38(36)46)25-33(44)20-16-17-21-40(48)52-29-35(30-54-56(50,51)53-28-34(45)27-42)55-41(49)22-15-12-10-8-7-9-11-14-18-31(3)5-2/h23-24,31-32,34-39,42-43,45-47H,4-22,25-30H2,1-3H3,(H,50,51)/b24-23+/t31?,32-,34-,35+,36+,37+,38+,39-/m0/s1.

What are the key properties of [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 12-methyltetradecanoate?

[(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 12-methyltetradecanoate has a molecular weight of 823.01 g/mol, XLogP of 6.25, 35 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 12-methyltetradecanoate is sourced from PubChem (CID 156974015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).