[(2R,3R,4R,5S,6R)-2-[(2S)-3-phenylmethoxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-5-phosphonooxy-3-(2,2,2-trichloroethoxycarbonylamino)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] 14-tetradecanoyloxytetradecanoate

C80H137Cl6N2O19P — CID 87598193

IUPAC[(2R,3R,4R,5S,6R)-2-[(2S)-3-phenylmethoxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-5-phosphonooxy-3-(2,2,2-trichloroethoxycarbonylamino)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] 14-tetradecanoyloxytetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H](OC[C@H](COCc2ccccc2)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)O[C@H](COC(=O)OC(C)(C)C(Cl)(Cl)Cl)[C@H]1OP(=O)(O)O
InChIInChI=1S/C80H137Cl6N2O19P/c1-6-9-12-15-18-21-24-29-34-39-47-54-69(90)99-57-50-42-37-32-27-23-26-31-36-41-49-56-71(92)105-74-72(88-76(93)102-63-79(81,82)83)75(104-67(73(74)107-108(95,96)97)62-101-77(94)106-78(4,5)80(84,85)86)100-61-65(60-98-59-64-51-44-43-45-52-64)87-68(89)58-66(53-46-38-33-28-20-17-14-11-8-3)103-70(91)55-48-40-35-30-25-22-19-16-13-10-7-2/h43-45,51-52,65-67,72-75H,6-42,46-50,53-63H2,1-5H3,(H,87,89)(H,88,93)(H2,95,96,97)/t65-,66+,67+,72+,73+,74+,75+/m0/s1
InChIKeyCNEMPIJTTDHJSJ-ZSQCZHQISA-N
MW1674.66 g/mol
LogP22.44
Rot. Bonds67

About [(2R,3R,4R,5S,6R)-2-[(2S)-3-phenylmethoxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-5-phosphonooxy-3-(2,2,2-trichloroethoxycarbonylamino)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] 14-tetradecanoyloxytetradecanoate

[(2R,3R,4R,5S,6R)-2-[(2S)-3-phenylmethoxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-5-phosphonooxy-3-(2,2,2-trichloroethoxycarbonylamino)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] 14-tetradecanoyloxytetradecanoate (PubChem CID 87598193) has the molecular formula C80H137Cl6N2O19P and a molecular weight of 1674.66 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-2-[(2S)-3-phenylmethoxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-5-phosphonooxy-3-(2,2,2-trichloroethoxycarbonylamino)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] 14-tetradecanoyloxytetradecanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-2-[(2S)-3-phenylmethoxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-5-phosphonooxy-3-(2,2,2-trichloroethoxycarbonylamino)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] 14-tetradecanoyloxytetradecanoate
PubChem CID87598193
Molecular FormulaC80H137Cl6N2O19P
Molecular Weight1674.66 g/mol
Exact Mass1670.77
IUPAC Name[(2R,3R,4R,5S,6R)-2-[(2S)-3-phenylmethoxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-5-phosphonooxy-3-(2,2,2-trichloroethoxycarbonylamino)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] 14-tetradecanoyloxytetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H](OC[C@H](COCc2ccccc2)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)O[C@H](COC(=O)OC(C)(C)C(Cl)(Cl)Cl)[C@H]1OP(=O)(O)O
InChIInChI=1S/C80H137Cl6N2O19P/c1-6-9-12-15-18-21-24-29-34-39-47-54-69(90)99-57-50-42-37-32-27-23-26-31-36-41-49-56-71(92)105-74-72(88-76(93)102-63-79(81,82)83)75(104-67(73(74)107-108(95,96)97)62-101-77(94)106-78(4,5)80(84,85)86)100-61-65(60-98-59-64-51-44-43-45-52-64)87-68(89)58-66(53-46-38-33-28-20-17-14-11-8-3)103-70(91)55-48-40-35-30-25-22-19-16-13-10-7-2/h43-45,51-52,65-67,72-75H,6-42,46-50,53-63H2,1-5H3,(H,87,89)(H,88,93)(H2,95,96,97)/t65-,66+,67+,72+,73+,74+,75+/m0/s1
InChIKeyCNEMPIJTTDHJSJ-ZSQCZHQISA-N
XLogP22.44
TPSA276.31 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds67
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001674.66
LogP ≤ 522.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S,6R)-2-[(2S)-3-phenylmethoxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-5-phosphonooxy-3-(2,2,2-trichloroethoxycarbonylamino)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] 14-tetradecanoyloxytetradecanoate with MolForge

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Related Compounds

[(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,3R,4R,5S,6R)-2-[(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-5-diphenoxyphosphoryloxy-3-(2,2,2-trichloroethylperoxycarbonyl)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-decanoyloxytetradecanoate
CID 20742678
[(4aR,6R,7R,8R,8aS)-6-[(2S)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-2,2-dimethyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-dodecanoyloxytetradecanoate
CID 22952407
[(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,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-(2,2,2-trichloroethoxycarbonylamino)-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-undecanoyloxytetradecanoate
CID 173255936
[(2R,3R,4R,5S,6R)-2-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylmethoxypropoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate
CID 10582298
4-[[3-diphenoxyphosphoryloxy-6-phenylmethoxy-4-tetradecanoyloxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-oxobutanoic acid
CID 78076211
[(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R)-3-hydroxy-2-[[(3R)-3-undecanoyloxytetradecanoyl]amino]propoxy]-3-phosphonooxy-5-[[(3R)-3-undecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-undecanoyloxytetradecanoate
CID 87597995
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
[(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
2,2,2-trichloroethyl N-[2-[[3,4-bis(phenylmethoxy)-5-(3-phenylmethoxytetradecanoylamino)-6-prop-2-enoxyoxan-2-yl]methoxy]-5-bis(phenylmethoxy)phosphoryloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]carbamate
CID 162976944

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-2-[(2S)-3-phenylmethoxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-5-phosphonooxy-3-(2,2,2-trichloroethoxycarbonylamino)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] 14-tetradecanoyloxytetradecanoate?
The IUPAC name of [(2R,3R,4R,5S,6R)-2-[(2S)-3-phenylmethoxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-5-phosphonooxy-3-(2,2,2-trichloroethoxycarbonylamino)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] 14-tetradecanoyloxytetradecanoate (CID 87598193) is [(2R,3R,4R,5S,6R)-2-[(2S)-3-phenylmethoxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-5-phosphonooxy-3-(2,2,2-trichloroethoxycarbonylamino)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] 14-tetradecanoyloxytetradecanoate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-2-[(2S)-3-phenylmethoxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-5-phosphonooxy-3-(2,2,2-trichloroethoxycarbonylamino)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] 14-tetradecanoyloxytetradecanoate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-2-[(2S)-3-phenylmethoxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-5-phosphonooxy-3-(2,2,2-trichloroethoxycarbonylamino)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] 14-tetradecanoyloxytetradecanoate is CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H](OC[C@H](COCc2ccccc2)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)O[C@H](COC(=O)OC(C)(C)C(Cl)(Cl)Cl)[C@H]1OP(=O)(O)O.
What is the InChIKey of [(2R,3R,4R,5S,6R)-2-[(2S)-3-phenylmethoxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-5-phosphonooxy-3-(2,2,2-trichloroethoxycarbonylamino)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] 14-tetradecanoyloxytetradecanoate?
The InChIKey is CNEMPIJTTDHJSJ-ZSQCZHQISA-N. The full InChI is InChI=1S/C80H137Cl6N2O19P/c1-6-9-12-15-18-21-24-29-34-39-47-54-69(90)99-57-50-42-37-32-27-23-26-31-36-41-49-56-71(92)105-74-72(88-76(93)102-63-79(81,82)83)75(104-67(73(74)107-108(95,96)97)62-101-77(94)106-78(4,5)80(84,85)86)100-61-65(60-98-59-64-51-44-43-45-52-64)87-68(89)58-66(53-46-38-33-28-20-17-14-11-8-3)103-70(91)55-48-40-35-30-25-22-19-16-13-10-7-2/h43-45,51-52,65-67,72-75H,6-42,46-50,53-63H2,1-5H3,(H,87,89)(H,88,93)(H2,95,96,97)/t65-,66+,67+,72+,73+,74+,75+/m0/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-2-[(2S)-3-phenylmethoxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-5-phosphonooxy-3-(2,2,2-trichloroethoxycarbonylamino)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] 14-tetradecanoyloxytetradecanoate?
[(2R,3R,4R,5S,6R)-2-[(2S)-3-phenylmethoxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-5-phosphonooxy-3-(2,2,2-trichloroethoxycarbonylamino)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] 14-tetradecanoyloxytetradecanoate has a molecular weight of 1674.66 g/mol, XLogP of 22.44, 67 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-2-[(2S)-3-phenylmethoxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-5-phosphonooxy-3-(2,2,2-trichloroethoxycarbonylamino)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] 14-tetradecanoyloxytetradecanoate is sourced from PubChem (CID 87598193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).