[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(18-methylicosanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate

C89H174O17P2 — CID 156915161

About [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(18-methylicosanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate

[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(18-methylicosanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate (PubChem CID 156915161) has the molecular formula C89H174O17P2 and a molecular weight of 1578.30 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(18-methylicosanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(18-methylicosanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate
• PubChem CID: 156915161
• Molecular Formula: C89H174O17P2
• Molecular Weight: 1578.30 g/mol
• Exact Mass: 1577.22
• IUPAC Name: [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(18-methylicosanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C89H174O17P2/c1-6-10-13-16-19-21-23-25-27-29-31-33-35-37-39-41-46-50-54-59-64-69-75-89(94)106-85(79-100-87(92)73-68-63-58-53-49-45-40-38-36-34-32-30-28-26-24-22-20-17-14-11-7-2)81-104-108(97,98)102-77-83(90)76-101-107(95,96)103-80-84(78-99-86(91)72-67-62-56-18-15-12-8-3)105-88(93)74-70-65-60-55-51-47-43-42-44-48-52-57-61-66-71-82(5)9-4/h82-85,90H,6-81H2,1-5H3,(H,95,96)(H,97,98)/t82?,83-,84+,85+/m0/s1
• InChIKey: LTVMNPKDLSRCGD-DLZBHYIESA-N
• XLogP: 27.55
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 89
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1578.30
LogP ≤ 5	27.55
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)-3-decanoyloxy-2-(18-methylicosanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate?

The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(18-methylicosanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate (CID 156915161) is [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(18-methylicosanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(18-methylicosanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate?

The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(18-methylicosanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(18-methylicosanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate?

The InChIKey is LTVMNPKDLSRCGD-DLZBHYIESA-N. The full InChI is InChI=1S/C89H174O17P2/c1-6-10-13-16-19-21-23-25-27-29-31-33-35-37-39-41-46-50-54-59-64-69-75-89(94)106-85(79-100-87(92)73-68-63-58-53-49-45-40-38-36-34-32-30-28-26-24-22-20-17-14-11-7-2)81-104-108(97,98)102-77-83(90)76-101-107(95,96)103-80-84(78-99-86(91)72-67-62-56-18-15-12-8-3)105-88(93)74-70-65-60-55-51-47-43-42-44-48-52-57-61-66-71-82(5)9-4/h82-85,90H,6-81H2,1-5H3,(H,95,96)(H,97,98)/t82?,83-,84+,85+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(18-methylicosanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate?

[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(18-methylicosanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate has a molecular weight of 1578.30 g/mol, XLogP of 27.55, 89 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)-3-decanoyloxy-2-(18-methylicosanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate is sourced from PubChem (CID 156915161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).