[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(13-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 14-methylhexadecanoate

C67H130O17P2 — CID 131786606

About [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(13-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 14-methylhexadecanoate

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(13-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 14-methylhexadecanoate (PubChem CID 131786606) has the molecular formula C67H130O17P2 and a molecular weight of 1269.71 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(13-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 14-methylhexadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(13-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 14-methylhexadecanoate
• PubChem CID: 131786606
• Molecular Formula: C67H130O17P2
• Molecular Weight: 1269.71 g/mol
• Exact Mass: 1268.88
• IUPAC Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(13-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 14-methylhexadecanoate
• SMILES: CCC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C
• InChI: InChI=1S/C67H130O17P2/c1-9-60(8)46-38-30-21-14-10-11-15-23-33-41-49-66(71)83-63(54-78-65(70)48-40-32-26-25-29-37-45-59(6)7)56-82-86(75,76)80-52-61(68)51-79-85(73,74)81-55-62(84-67(72)50-42-34-24-18-17-20-28-36-44-58(4)5)53-77-64(69)47-39-31-22-16-12-13-19-27-35-43-57(2)3/h57-63,68H,9-56H2,1-8H3,(H,73,74)(H,75,76)/t60?,61-,62-,63-/m1/s1
• InChIKey: ABUQXTBXOUAQBM-DPVUWJHFSA-N
• XLogP: 18.53
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 64
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.71
LogP ≤ 5	18.53
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-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(13-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 14-methylhexadecanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(13-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 14-methylhexadecanoate (CID 131786606) is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(13-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 14-methylhexadecanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(13-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 14-methylhexadecanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(13-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 14-methylhexadecanoate is CCC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(13-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 14-methylhexadecanoate?

The InChIKey is ABUQXTBXOUAQBM-DPVUWJHFSA-N. The full InChI is InChI=1S/C67H130O17P2/c1-9-60(8)46-38-30-21-14-10-11-15-23-33-41-49-66(71)83-63(54-78-65(70)48-40-32-26-25-29-37-45-59(6)7)56-82-86(75,76)80-52-61(68)51-79-85(73,74)81-55-62(84-67(72)50-42-34-24-18-17-20-28-36-44-58(4)5)53-77-64(69)47-39-31-22-16-12-13-19-27-35-43-57(2)3/h57-63,68H,9-56H2,1-8H3,(H,73,74)(H,75,76)/t60?,61-,62-,63-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(13-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 14-methylhexadecanoate?

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(13-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 14-methylhexadecanoate has a molecular weight of 1269.71 g/mol, XLogP of 18.53, 64 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(13-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 14-methylhexadecanoate is sourced from PubChem (CID 131786606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).