4-[[3-diphenoxyphosphoryloxy-6-phenylmethoxy-4-tetradecanoyloxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-oxobutanoic acid

C71H110NO15P — CID 78076211

IUPAC4-[[3-diphenoxyphosphoryloxy-6-phenylmethoxy-4-tetradecanoyloxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC1C(OCc2ccccc2)OC(COC(=O)CCC(=O)O)C(OP(=O)(Oc2ccccc2)Oc2ccccc2)C1OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C71H110NO15P/c1-4-7-10-13-16-19-21-24-27-30-42-51-66(77)82-61(50-37-29-26-23-18-15-12-9-6-3)55-63(73)72-68-70(84-67(78)52-43-31-28-25-22-20-17-14-11-8-5-2)69(87-88(79,85-59-46-38-33-39-47-59)86-60-48-40-34-41-49-60)62(57-80-65(76)54-53-64(74)75)83-71(68)81-56-58-44-35-32-36-45-58/h32-36,38-41,44-49,61-62,68-71H,4-31,37,42-43,50-57H2,1-3H3,(H,72,73)(H,74,75)
InChIKeyGXBHZRCMJCOSCL-UHFFFAOYSA-N
MW1248.63 g/mol
LogP18.01
Rot. Bonds53

About 4-[[3-diphenoxyphosphoryloxy-6-phenylmethoxy-4-tetradecanoyloxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-oxobutanoic acid

4-[[3-diphenoxyphosphoryloxy-6-phenylmethoxy-4-tetradecanoyloxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-oxobutanoic acid (PubChem CID 78076211) has the molecular formula C71H110NO15P and a molecular weight of 1248.63 g/mol. Its IUPAC name is 4-[[3-diphenoxyphosphoryloxy-6-phenylmethoxy-4-tetradecanoyloxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-diphenoxyphosphoryloxy-6-phenylmethoxy-4-tetradecanoyloxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-oxobutanoic acid
PubChem CID78076211
Molecular FormulaC71H110NO15P
Molecular Weight1248.63 g/mol
Exact Mass1247.76
IUPAC Name4-[[3-diphenoxyphosphoryloxy-6-phenylmethoxy-4-tetradecanoyloxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC1C(OCc2ccccc2)OC(COC(=O)CCC(=O)O)C(OP(=O)(Oc2ccccc2)Oc2ccccc2)C1OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C71H110NO15P/c1-4-7-10-13-16-19-21-24-27-30-42-51-66(77)82-61(50-37-29-26-23-18-15-12-9-6-3)55-63(73)72-68-70(84-67(78)52-43-31-28-25-22-20-17-14-11-8-5-2)69(87-88(79,85-59-46-38-33-39-47-59)86-60-48-40-34-41-49-60)62(57-80-65(76)54-53-64(74)75)83-71(68)81-56-58-44-35-32-36-45-58/h32-36,38-41,44-49,61-62,68-71H,4-31,37,42-43,50-57H2,1-3H3,(H,72,73)(H,74,75)
InChIKeyGXBHZRCMJCOSCL-UHFFFAOYSA-N
XLogP18.01
TPSA208.52 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds53
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001248.63
LogP ≤ 518.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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

[(2S,3S,4R,5S,6R)-2-[(3S,6R)-6-decanoyloxy-4-oxo-3-(phenylmethoxymethyl)heptadecoxy]-6-[[(3S,6R)-6-decanoyloxy-4-oxo-3-(phenylmethoxymethyl)heptadecoxy]methyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-diphenoxyphosphoryloxyoxan-4-yl] (3R)-3-decanoyltetradecanoate
CID 87597215
[(2R,3S,4R,5S,6R)-3-diphenoxyphosphoryloxy-2-(methoxymethyl)-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 101127311
[(2R,3R,4R,5S,6R)-2-[(2S)-2-amino-3-oxo-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-5-diphenoxyphosphoryloxy-6-(hydroxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 22952462
[(3R,4R,5S,6R)-2-[(2S,5R)-5-decanoyloxy-3-oxo-2-(2-phenylmethoxyethyl)hexadecoxy]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-diphenoxyphosphoryloxy-6-(hydroxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate
CID 91389685
[(2R,3S,4R,5S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-diphenoxyphosphoryloxy-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 15549057
[(2S,3S,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2,5-bis[(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-6-(diphenoxyphosphoryloxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate
CID 87597523
[(2R,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-[(2S)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-oxo-3-phenylmethoxypropoxy]-3-(2,2,2-trichloroethoxycarbonylamino)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate
CID 54423009
(4S)-4-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-[(2R,3S,4R,5S,6R)-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-diphenoxyphosphoryloxy-3-(2,2,2-trichloroethoxycarbonylamino)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-2-yl]oxypentanoic acid
CID 87597135
[(2R,3S,4R,5R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-5-[3-(4-phenylbutanoyloxy)tetradecanoylamino]-6-phenylmethoxyoxan-4-yl] 4-phenylbutanoate
CID 173303627
benzhydryl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-6-(methoxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxyoxane-2-carboxylate
CID 177409571
[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(9-phenylnonanoyloxy)tetradecanoyl]amino]oxan-4-yl] 9-phenylnonanoate
CID 88607646
[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(5-phenylpentanoyloxy)tetradecanoyl]amino]oxan-4-yl] 5-phenylpentanoate
CID 88607862

Frequently Asked Questions

What is the IUPAC name of 4-[[3-diphenoxyphosphoryloxy-6-phenylmethoxy-4-tetradecanoyloxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-diphenoxyphosphoryloxy-6-phenylmethoxy-4-tetradecanoyloxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-oxobutanoic acid (CID 78076211) is 4-[[3-diphenoxyphosphoryloxy-6-phenylmethoxy-4-tetradecanoyloxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-diphenoxyphosphoryloxy-6-phenylmethoxy-4-tetradecanoyloxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-diphenoxyphosphoryloxy-6-phenylmethoxy-4-tetradecanoyloxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-oxobutanoic acid is CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC1C(OCc2ccccc2)OC(COC(=O)CCC(=O)O)C(OP(=O)(Oc2ccccc2)Oc2ccccc2)C1OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of 4-[[3-diphenoxyphosphoryloxy-6-phenylmethoxy-4-tetradecanoyloxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is GXBHZRCMJCOSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H110NO15P/c1-4-7-10-13-16-19-21-24-27-30-42-51-66(77)82-61(50-37-29-26-23-18-15-12-9-6-3)55-63(73)72-68-70(84-67(78)52-43-31-28-25-22-20-17-14-11-8-5-2)69(87-88(79,85-59-46-38-33-39-47-59)86-60-48-40-34-41-49-60)62(57-80-65(76)54-53-64(74)75)83-71(68)81-56-58-44-35-32-36-45-58/h32-36,38-41,44-49,61-62,68-71H,4-31,37,42-43,50-57H2,1-3H3,(H,72,73)(H,74,75).
What are the key properties of 4-[[3-diphenoxyphosphoryloxy-6-phenylmethoxy-4-tetradecanoyloxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-oxobutanoic acid?
4-[[3-diphenoxyphosphoryloxy-6-phenylmethoxy-4-tetradecanoyloxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 1248.63 g/mol, XLogP of 18.01, 53 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-diphenoxyphosphoryloxy-6-phenylmethoxy-4-tetradecanoyloxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 78076211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).