[(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

C84H128Cl6NO20P — CID 20742678

IUPAC[(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
SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@@H](COCc1ccccc1)CO[C@@H]1O[C@H](COC(=O)OC(C)(C)C(Cl)(Cl)Cl)[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H]1C(=O)OOCC(Cl)(Cl)Cl)OC(=O)CCCCCCCCC
InChIInChI=1S/C84H128Cl6NO20P/c1-7-11-15-19-23-25-29-31-40-54-69(103-73(93)56-46-33-27-21-17-13-9-3)58-72(92)91-66(61-99-60-65-48-38-35-39-49-65)62-100-80-76(79(96)108-102-64-83(85,86)87)78(106-75(95)59-70(55-41-32-30-26-24-20-16-12-8-2)104-74(94)57-47-34-28-22-18-14-10-4)77(71(105-80)63-101-81(97)107-82(5,6)84(88,89)90)111-112(98,109-67-50-42-36-43-51-67)110-68-52-44-37-45-53-68/h35-39,42-45,48-53,66,69-71,76-78,80H,7-34,40-41,46-47,54-64H2,1-6H3,(H,91,92)/t66-,69+,70+,71+,76-,77+,78+,80+/m0/s1
InChIKeyXCLSSIDWXGHFLD-ZKIJNCAVSA-N
MW1715.63 g/mol
LogP23.48
Rot. Bonds63

About [(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

[(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 (PubChem CID 20742678) has the molecular formula C84H128Cl6NO20P and a molecular weight of 1715.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID20742678
Molecular FormulaC84H128Cl6NO20P
Molecular Weight1715.63 g/mol
Exact Mass1711.69
IUPAC Name[(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
SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@@H](COCc1ccccc1)CO[C@@H]1O[C@H](COC(=O)OC(C)(C)C(Cl)(Cl)Cl)[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H]1C(=O)OOCC(Cl)(Cl)Cl)OC(=O)CCCCCCCCC
InChIInChI=1S/C84H128Cl6NO20P/c1-7-11-15-19-23-25-29-31-40-54-69(103-73(93)56-46-33-27-21-17-13-9-3)58-72(92)91-66(61-99-60-65-48-38-35-39-49-65)62-100-80-76(79(96)108-102-64-83(85,86)87)78(106-75(95)59-70(55-41-32-30-26-24-20-16-12-8-2)104-74(94)57-47-34-28-22-18-14-10-4)77(71(105-80)63-101-81(97)107-82(5,6)84(88,89)90)111-112(98,109-67-50-42-36-43-51-67)110-68-52-44-37-45-53-68/h35-39,42-45,48-53,66,69-71,76-78,80H,7-34,40-41,46-47,54-64H2,1-6H3,(H,91,92)/t66-,69+,70+,71+,76-,77+,78+,80+/m0/s1
InChIKeyXCLSSIDWXGHFLD-ZKIJNCAVSA-N
XLogP23.48
TPSA251.51 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds63
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001715.63
LogP ≤ 523.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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)-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
[(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
[(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
[(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
4-[[3-diphenoxyphosphoryloxy-6-phenylmethoxy-4-tetradecanoyloxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-oxobutanoic acid
CID 78076211
[(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
[(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
[(2R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-3-(pyrrolidin-1-ylmethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]-(2,2,2-trichloroethoxycarbonyl)amino]-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 91499509
[(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
[(2S,3S,4R,5R)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 101067175
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCC[C@H](CC(=O)N[C@@H](COCc1ccccc1)CO[C@@H]1O[C@H](COC(=O)OC(C)(C)C(Cl)(Cl)Cl)[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H]1C(=O)OOCC(Cl)(Cl)Cl)OC(=O)CCCCCCCCC.
What is the InChIKey of [(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?
The InChIKey is XCLSSIDWXGHFLD-ZKIJNCAVSA-N. The full InChI is InChI=1S/C84H128Cl6NO20P/c1-7-11-15-19-23-25-29-31-40-54-69(103-73(93)56-46-33-27-21-17-13-9-3)58-72(92)91-66(61-99-60-65-48-38-35-39-49-65)62-100-80-76(79(96)108-102-64-83(85,86)87)78(106-75(95)59-70(55-41-32-30-26-24-20-16-12-8-2)104-74(94)57-47-34-28-22-18-14-10-4)77(71(105-80)63-101-81(97)107-82(5,6)84(88,89)90)111-112(98,109-67-50-42-36-43-51-67)110-68-52-44-37-45-53-68/h35-39,42-45,48-53,66,69-71,76-78,80H,7-34,40-41,46-47,54-64H2,1-6H3,(H,91,92)/t66-,69+,70+,71+,76-,77+,78+,80+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1715.63 g/mol, XLogP of 23.48, 63 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 20742678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).