[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate

C72H140O17P2 — CID 131799142

About [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate

[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate (PubChem CID 131799142) has the molecular formula C72H140O17P2 and a molecular weight of 1339.84 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate
• PubChem CID: 131799142
• Molecular Formula: C72H140O17P2
• Molecular Weight: 1339.84 g/mol
• Exact Mass: 1338.96
• IUPAC Name: [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate
• SMILES: CC(C)CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
• InChI: InChI=1S/C72H140O17P2/c1-62(2)48-40-32-24-16-11-9-13-19-28-36-44-52-69(74)82-58-67(89-72(77)55-47-39-31-21-15-18-26-34-42-50-64(5)6)60-86-90(78,79)84-56-66(73)57-85-91(80,81)87-61-68(59-83-70(75)53-45-37-29-23-22-27-35-43-51-65(7)8)88-71(76)54-46-38-30-20-14-10-12-17-25-33-41-49-63(3)4/h62-68,73H,9-61H2,1-8H3,(H,78,79)(H,80,81)/t66?,67-,68-/m1/s1
• InChIKey: YTICXAHSBUXBGE-XCWUAJKBSA-N
• XLogP: 20.48
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 69
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.84
LogP ≤ 5	20.48
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)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate?

The IUPAC name of [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate (CID 131799142) is [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate?

The canonical SMILES for [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate is CC(C)CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate?

The InChIKey is YTICXAHSBUXBGE-XCWUAJKBSA-N. The full InChI is InChI=1S/C72H140O17P2/c1-62(2)48-40-32-24-16-11-9-13-19-28-36-44-52-69(74)82-58-67(89-72(77)55-47-39-31-21-15-18-26-34-42-50-64(5)6)60-86-90(78,79)84-56-66(73)57-85-91(80,81)87-61-68(59-83-70(75)53-45-37-29-23-22-27-35-43-51-65(7)8)88-71(76)54-46-38-30-20-14-10-12-17-25-33-41-49-63(3)4/h62-68,73H,9-61H2,1-8H3,(H,78,79)(H,80,81)/t66?,67-,68-/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate?

[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate has a molecular weight of 1339.84 g/mol, XLogP of 20.48, 69 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate is sourced from PubChem (CID 131799142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).