[(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] heptadecanoate

C59H114O17P2 — CID 131824335

About [(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] heptadecanoate

[(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] heptadecanoate (PubChem CID 131824335) has the molecular formula C59H114O17P2 and a molecular weight of 1157.49 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] heptadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] heptadecanoate
• PubChem CID: 131824335
• Molecular Formula: C59H114O17P2
• Molecular Weight: 1157.49 g/mol
• Exact Mass: 1156.75
• IUPAC Name: [(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] heptadecanoate
• SMILES: CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCC
• InChI: InChI=1S/C59H114O17P2/c1-6-10-13-16-18-19-20-21-22-23-24-30-35-40-45-59(64)76-55(49-70-57(62)43-38-33-29-26-25-28-32-36-41-52(5)9-4)51-74-78(67,68)72-47-53(60)46-71-77(65,66)73-50-54(48-69-56(61)42-37-31-15-12-8-3)75-58(63)44-39-34-27-17-14-11-7-2/h52-55,60H,6-51H2,1-5H3,(H,65,66)(H,67,68)/t52?,53-,54+,55+/m0/s1
• InChIKey: OBFQEFKNJJOIGF-GKVAWLBDSA-N
• XLogP: 15.84
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 59
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.49
LogP ≤ 5	15.84
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-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] heptadecanoate?

The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] heptadecanoate (CID 131824335) is [(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] heptadecanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] heptadecanoate?

The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] heptadecanoate is CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCC.

What is the InChIKey of [(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] heptadecanoate?

The InChIKey is OBFQEFKNJJOIGF-GKVAWLBDSA-N. The full InChI is InChI=1S/C59H114O17P2/c1-6-10-13-16-18-19-20-21-22-23-24-30-35-40-45-59(64)76-55(49-70-57(62)43-38-33-29-26-25-28-32-36-41-52(5)9-4)51-74-78(67,68)72-47-53(60)46-71-77(65,66)73-50-54(48-69-56(61)42-37-31-15-12-8-3)75-58(63)44-39-34-27-17-14-11-7-2/h52-55,60H,6-51H2,1-5H3,(H,65,66)(H,67,68)/t52?,53-,54+,55+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] heptadecanoate?

[(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] heptadecanoate has a molecular weight of 1157.49 g/mol, XLogP of 15.84, 59 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] heptadecanoate is sourced from PubChem (CID 131824335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).