[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 14-methylhexadecanoate

C65H126O17P2 — CID 156922041

About [(2R)-1-[[(2S)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 14-methylhexadecanoate

[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 14-methylhexadecanoate (PubChem CID 156922041) has the molecular formula C65H126O17P2 and a molecular weight of 1241.65 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 14-methylhexadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 14-methylhexadecanoate
• PubChem CID: 156922041
• Molecular Formula: C65H126O17P2
• Molecular Weight: 1241.65 g/mol
• Exact Mass: 1240.85
• IUPAC Name: [(2R)-1-[[(2S)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 14-methylhexadecanoate
• SMILES: CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C65H126O17P2/c1-6-10-13-16-19-22-23-24-30-34-39-44-49-63(68)76-55-61(82-65(70)51-46-41-36-31-26-25-29-32-37-42-47-58(5)9-4)57-80-84(73,74)78-53-59(66)52-77-83(71,72)79-56-60(81-64(69)50-45-40-35-28-21-18-15-12-8-3)54-75-62(67)48-43-38-33-27-20-17-14-11-7-2/h58-61,66H,6-57H2,1-5H3,(H,71,72)(H,73,74)/t58?,59-,60+,61+/m0/s1
• InChIKey: GLVVXCATRUKLAX-KNSZLQBBSA-N
• XLogP: 18.18
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 65
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1241.65
LogP ≤ 5	18.18
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)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 14-methylhexadecanoate?

The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 14-methylhexadecanoate (CID 156922041) is [(2R)-1-[[(2S)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 14-methylhexadecanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 14-methylhexadecanoate?

The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 14-methylhexadecanoate is CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-1-[[(2S)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 14-methylhexadecanoate?

The InChIKey is GLVVXCATRUKLAX-KNSZLQBBSA-N. The full InChI is InChI=1S/C65H126O17P2/c1-6-10-13-16-19-22-23-24-30-34-39-44-49-63(68)76-55-61(82-65(70)51-46-41-36-31-26-25-29-32-37-42-47-58(5)9-4)57-80-84(73,74)78-53-59(66)52-77-83(71,72)79-56-60(81-64(69)50-45-40-35-28-21-18-15-12-8-3)54-75-62(67)48-43-38-33-27-20-17-14-11-7-2/h58-61,66H,6-57H2,1-5H3,(H,71,72)(H,73,74)/t58?,59-,60+,61+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 14-methylhexadecanoate?

[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 14-methylhexadecanoate has a molecular weight of 1241.65 g/mol, XLogP of 18.18, 65 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)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 14-methylhexadecanoate is sourced from PubChem (CID 156922041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).