[(2R)-1-bis(phenylmethoxy)phosphoryloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propan-2-yl] hexadecanoate

C53H80NO10P — CID 10953073

IUPAC[(2R)-1-bis(phenylmethoxy)phosphoryloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCNC(=O)OCc1ccccc1)COP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C53H80NO10P/c1-2-3-4-5-6-7-8-9-10-12-16-19-31-40-52(56)64-50(46-63-65(58,61-43-48-35-26-22-27-36-48)62-44-49-37-28-23-29-38-49)45-59-51(55)39-30-18-15-13-11-14-17-20-32-41-54-53(57)60-42-47-33-24-21-25-34-47/h21-29,33-38,50H,2-20,30-32,39-46H2,1H3,(H,54,57)/t50-/m1/s1
InChIKeyCGXHOITWPZKATA-VCZQVZGSSA-N
MW922.19 g/mol
LogP14.31
Rot. Bonds40

About [(2R)-1-bis(phenylmethoxy)phosphoryloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propan-2-yl] hexadecanoate

[(2R)-1-bis(phenylmethoxy)phosphoryloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propan-2-yl] hexadecanoate (PubChem CID 10953073) has the molecular formula C53H80NO10P and a molecular weight of 922.19 g/mol. Its IUPAC name is [(2R)-1-bis(phenylmethoxy)phosphoryloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propan-2-yl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-1-bis(phenylmethoxy)phosphoryloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propan-2-yl] hexadecanoate
PubChem CID10953073
Molecular FormulaC53H80NO10P
Molecular Weight922.19 g/mol
Exact Mass921.55
IUPAC Name[(2R)-1-bis(phenylmethoxy)phosphoryloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCNC(=O)OCc1ccccc1)COP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C53H80NO10P/c1-2-3-4-5-6-7-8-9-10-12-16-19-31-40-52(56)64-50(46-63-65(58,61-43-48-35-26-22-27-36-48)62-44-49-37-28-23-29-38-49)45-59-51(55)39-30-18-15-13-11-14-17-20-32-41-54-53(57)60-42-47-33-24-21-25-34-47/h21-29,33-38,50H,2-20,30-32,39-46H2,1H3,(H,54,57)/t50-/m1/s1
InChIKeyCGXHOITWPZKATA-VCZQVZGSSA-N
XLogP14.31
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds40
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.19
LogP ≤ 514.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

[3-bis(phenylmethoxy)phosphoryloxy-2-dodecanoyloxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate
CID 23420848
[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phosphanyloxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate
CID 91130264
[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[11-(phenylmethoxycarbonylamino)undecoxycarbonyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate
CID 91170110
[(2R)-2-hexanoyloxy-3-[phenylmethoxy-[(2S,3S,5R,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate
CID 44605813
[(2R)-2-hexadecanoyloxy-3-[phenylmethoxy-[2-(phenylmethoxycarbonylamino)ethoxy]phosphoryl]oxypropyl] (10R)-10-methyloctadecanoate
CID 46210002
[(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate
CID 70839932
[(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 101338660
[(2R)-2-octanoyloxy-3-[phenylmethoxy-[(2S,3R,5S,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] octanoate
CID 44605633
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
[(2R)-3-diphenoxyphosphoryloxy-2-octanoyloxypropyl] octanoate
CID 165342805
[(2S)-3-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 46176279
[(2R)-1-[(Z)-hexadec-1-enoxy]-3-[[3-[[(2R)-3-[(Z)-hexadec-1-enoxy]-2-octadecanoyloxypropoxy]-phenylmethoxyphosphoryl]oxy-2-octadecanoyloxypropoxy]-phenylmethoxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 165366184

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-bis(phenylmethoxy)phosphoryloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propan-2-yl] hexadecanoate?
The IUPAC name of [(2R)-1-bis(phenylmethoxy)phosphoryloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propan-2-yl] hexadecanoate (CID 10953073) is [(2R)-1-bis(phenylmethoxy)phosphoryloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propan-2-yl] hexadecanoate.
What is the SMILES notation for [(2R)-1-bis(phenylmethoxy)phosphoryloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propan-2-yl] hexadecanoate?
The canonical SMILES for [(2R)-1-bis(phenylmethoxy)phosphoryloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCNC(=O)OCc1ccccc1)COP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of [(2R)-1-bis(phenylmethoxy)phosphoryloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propan-2-yl] hexadecanoate?
The InChIKey is CGXHOITWPZKATA-VCZQVZGSSA-N. The full InChI is InChI=1S/C53H80NO10P/c1-2-3-4-5-6-7-8-9-10-12-16-19-31-40-52(56)64-50(46-63-65(58,61-43-48-35-26-22-27-36-48)62-44-49-37-28-23-29-38-49)45-59-51(55)39-30-18-15-13-11-14-17-20-32-41-54-53(57)60-42-47-33-24-21-25-34-47/h21-29,33-38,50H,2-20,30-32,39-46H2,1H3,(H,54,57)/t50-/m1/s1.
What are the key properties of [(2R)-1-bis(phenylmethoxy)phosphoryloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propan-2-yl] hexadecanoate?
[(2R)-1-bis(phenylmethoxy)phosphoryloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propan-2-yl] hexadecanoate has a molecular weight of 922.19 g/mol, XLogP of 14.31, 40 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-bis(phenylmethoxy)phosphoryloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propan-2-yl] hexadecanoate is sourced from PubChem (CID 10953073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).