[(2R)-3-[1,3-bis[[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yloxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

C103H141O22P — CID 56595436

About [(2R)-3-[1,3-bis[[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yloxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

[(2R)-3-[1,3-bis[[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yloxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 56595436) has the molecular formula C103H141O22P and a molecular weight of 1762.21 g/mol. Its IUPAC name is [(2R)-3-[1,3-bis[[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yloxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[1,3-bis[[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yloxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
• PubChem CID: 56595436
• Molecular Formula: C103H141O22P
• Molecular Weight: 1762.21 g/mol
• Exact Mass: 1760.97
• IUPAC Name: [(2R)-3-[1,3-bis[[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yloxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCc1ccccc1)OC(CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OC(C)=O)CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OC(C)=O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C103H141O22P/c1-5-7-9-11-13-15-17-19-21-23-25-27-50-66-94(106)111-75-90(122-95(107)67-51-28-26-24-22-20-18-16-14-12-10-8-6-2)78-119-126(108,118-74-89-64-48-35-49-65-89)125-91(76-116-102-100(120-81(3)104)98(114-72-87-60-44-33-45-61-87)96(112-70-85-56-40-31-41-57-85)92(123-102)79-109-68-83-52-36-29-37-53-83)77-117-103-101(121-82(4)105)99(115-73-88-62-46-34-47-63-88)97(113-71-86-58-42-32-43-59-86)93(124-103)80-110-69-84-54-38-30-39-55-84/h29-49,52-65,90-93,96-103H,5-28,50-51,66-80H2,1-4H3/t90-,92-,93-,96-,97-,98+,99+,100+,101+,102+,103+,126?/m1/s1
• InChIKey: UNEUDKJTFBASKU-IWWSNMRASA-N
• XLogP: 22.25
• TPSA: 242.26 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 67
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1762.21
LogP ≤ 5	22.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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-[1,3-bis[[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yloxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The IUPAC name of [(2R)-3-[1,3-bis[[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yloxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (CID 56595436) is [(2R)-3-[1,3-bis[[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yloxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

What is the SMILES notation for [(2R)-3-[1,3-bis[[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yloxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The canonical SMILES for [(2R)-3-[1,3-bis[[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yloxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCc1ccccc1)OC(CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OC(C)=O)CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OC(C)=O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[1,3-bis[[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yloxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The InChIKey is UNEUDKJTFBASKU-IWWSNMRASA-N. The full InChI is InChI=1S/C103H141O22P/c1-5-7-9-11-13-15-17-19-21-23-25-27-50-66-94(106)111-75-90(122-95(107)67-51-28-26-24-22-20-18-16-14-12-10-8-6-2)78-119-126(108,118-74-89-64-48-35-49-65-89)125-91(76-116-102-100(120-81(3)104)98(114-72-87-60-44-33-45-61-87)96(112-70-85-56-40-31-41-57-85)92(123-102)79-109-68-83-52-36-29-37-53-83)77-117-103-101(121-82(4)105)99(115-73-88-62-46-34-47-63-88)97(113-71-86-58-42-32-43-59-86)93(124-103)80-110-69-84-54-38-30-39-55-84/h29-49,52-65,90-93,96-103H,5-28,50-51,66-80H2,1-4H3/t90-,92-,93-,96-,97-,98+,99+,100+,101+,102+,103+,126?/m1/s1.

What are the key properties of [(2R)-3-[1,3-bis[[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yloxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

[(2R)-3-[1,3-bis[[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yloxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 1762.21 g/mol, XLogP of 22.25, 67 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[1,3-bis[[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yloxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 56595436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).