[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate

C70H136O17P2 — CID 131798716

About [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate

[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate (PubChem CID 131798716) has the molecular formula C70H136O17P2 and a molecular weight of 1311.79 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate
• PubChem CID: 131798716
• Molecular Formula: C70H136O17P2
• Molecular Weight: 1311.79 g/mol
• Exact Mass: 1310.93
• IUPAC Name: [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate
• SMILES: CC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C70H136O17P2/c1-60(2)46-38-30-22-14-9-11-17-28-36-44-52-69(74)86-65(56-80-67(72)50-42-34-26-19-13-16-24-32-40-48-62(5)6)58-84-88(76,77)82-54-64(71)55-83-89(78,79)85-59-66(57-81-68(73)51-43-35-27-21-20-25-33-41-49-63(7)8)87-70(75)53-45-37-29-18-12-10-15-23-31-39-47-61(3)4/h60-66,71H,9-59H2,1-8H3,(H,76,77)(H,78,79)/t64?,65-,66-/m1/s1
• InChIKey: DKRBDRYLOWRSLJ-OGAMCQQPSA-N
• XLogP: 19.70
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 67
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.79
LogP ≤ 5	19.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate?

The IUPAC name of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate (CID 131798716) is [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate is CC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate?

The InChIKey is DKRBDRYLOWRSLJ-OGAMCQQPSA-N. The full InChI is InChI=1S/C70H136O17P2/c1-60(2)46-38-30-22-14-9-11-17-28-36-44-52-69(74)86-65(56-80-67(72)50-42-34-26-19-13-16-24-32-40-48-62(5)6)58-84-88(76,77)82-54-64(71)55-83-89(78,79)85-59-66(57-81-68(73)51-43-35-27-21-20-25-33-41-49-63(7)8)87-70(75)53-45-37-29-18-12-10-15-23-31-39-47-61(3)4/h60-66,71H,9-59H2,1-8H3,(H,76,77)(H,78,79)/t64?,65-,66-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate?

[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate has a molecular weight of 1311.79 g/mol, XLogP of 19.70, 67 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate is sourced from PubChem (CID 131798716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).