(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

C79H125Cl6N2O20P — CID 87597135

IUPAC(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
SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@@H](CCC(=O)O)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]1NC(=O)OCC(Cl)(Cl)Cl)OC(=O)CCCCCCCCC
InChIInChI=1S/C79H125Cl6N2O20P/c1-7-11-15-19-23-25-29-31-37-49-63(100-68(91)51-43-33-27-21-17-13-9-3)55-66(88)86-60(53-54-67(89)90)57-97-74-71(87-75(94)99-59-78(80,81)82)73(103-70(93)56-64(50-38-32-30-26-24-20-16-12-8-2)101-69(92)52-44-34-28-22-18-14-10-4)72(65(102-74)58-98-76(95)104-77(5,6)79(83,84)85)107-108(96,105-61-45-39-35-40-46-61)106-62-47-41-36-42-48-62/h35-36,39-42,45-48,60,63-65,71-74H,7-34,37-38,43-44,49-59H2,1-6H3,(H,86,88)(H,87,94)(H,89,90)/t60-,63+,64+,65+,71-,72+,73+,74+/m0/s1
InChIKeyOPCXQVYSVSYRNA-LCYCTKLSSA-N
MW1666.55 g/mol
LogP22.13
Rot. Bonds61

About (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

(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 (PubChem CID 87597135) has the molecular formula C79H125Cl6N2O20P and a molecular weight of 1666.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87597135
Molecular FormulaC79H125Cl6N2O20P
Molecular Weight1666.55 g/mol
Exact Mass1662.67
IUPAC Name(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
SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@@H](CCC(=O)O)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]1NC(=O)OCC(Cl)(Cl)Cl)OC(=O)CCCCCCCCC
InChIInChI=1S/C79H125Cl6N2O20P/c1-7-11-15-19-23-25-29-31-37-49-63(100-68(91)51-43-33-27-21-17-13-9-3)55-66(88)86-60(53-54-67(89)90)57-97-74-71(87-75(94)99-59-78(80,81)82)73(103-70(93)56-64(50-38-32-30-26-24-20-16-12-8-2)101-69(92)52-44-34-28-22-18-14-10-4)72(65(102-74)58-98-76(95)104-77(5,6)79(83,84)85)107-108(96,105-61-45-39-35-40-46-61)106-62-47-41-36-42-48-62/h35-36,39-42,45-48,60,63-65,71-74H,7-34,37-38,43-44,49-59H2,1-6H3,(H,86,88)(H,87,94)(H,89,90)/t60-,63+,64+,65+,71-,72+,73+,74+/m0/s1
InChIKeyOPCXQVYSVSYRNA-LCYCTKLSSA-N
XLogP22.13
TPSA282.38 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds61
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001666.55
LogP ≤ 522.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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 (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 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
[(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-[[(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
[(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
[(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
4-[[3-diphenoxyphosphoryloxy-6-phenylmethoxy-4-tetradecanoyloxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-oxobutanoic acid
CID 78076211
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
[(3R)-1-[(2S,3S,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate
CID 23556668
[(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)-1-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate
CID 90720276
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCCCC[C@H](CC(=O)N[C@@H](CCC(=O)O)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]1NC(=O)OCC(Cl)(Cl)Cl)OC(=O)CCCCCCCCC.
What is the InChIKey of (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?
The InChIKey is OPCXQVYSVSYRNA-LCYCTKLSSA-N. The full InChI is InChI=1S/C79H125Cl6N2O20P/c1-7-11-15-19-23-25-29-31-37-49-63(100-68(91)51-43-33-27-21-17-13-9-3)55-66(88)86-60(53-54-67(89)90)57-97-74-71(87-75(94)99-59-78(80,81)82)73(103-70(93)56-64(50-38-32-30-26-24-20-16-12-8-2)101-69(92)52-44-34-28-22-18-14-10-4)72(65(102-74)58-98-76(95)104-77(5,6)79(83,84)85)107-108(96,105-61-45-39-35-40-46-61)106-62-47-41-36-42-48-62/h35-36,39-42,45-48,60,63-65,71-74H,7-34,37-38,43-44,49-59H2,1-6H3,(H,86,88)(H,87,94)(H,89,90)/t60-,63+,64+,65+,71-,72+,73+,74+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1666.55 g/mol, XLogP of 22.13, 61 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87597135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).