[(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-[(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-oxo-3-phenylmethoxypropoxy]-3-hydroxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate

C94H170N2O16Si — CID 91470926

IUPAC[(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-[(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-oxo-3-phenylmethoxypropoxy]-3-hydroxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate
SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@@H](COC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C(=O)OCc1ccccc1)OC(=O)CCCCCCCCC
InChIInChI=1S/C94H170N2O16Si/c1-12-18-24-30-36-39-45-48-57-65-78(108-85(99)68-60-51-42-33-27-21-15-4)71-83(97)95-81(92(104)105-74-77-63-55-54-56-64-77)75-106-93-89(96-84(98)72-79(66-58-49-46-40-37-31-25-19-13-2)109-86(100)69-61-52-43-34-28-22-16-5)91(90(103)82(111-93)76-107-113(10,11)94(7,8)9)112-88(102)73-80(67-59-50-47-41-38-32-26-20-14-3)110-87(101)70-62-53-44-35-29-23-17-6/h54-56,63-64,78-82,89-91,93,103H,12-53,57-62,65-76H2,1-11H3,(H,95,97)(H,96,98)/t78-,79-,80-,81+,82-,89-,90-,91-,93?/m1/s1
InChIKeyALDNGYBCTWTIMH-QSFNWOBUSA-N
MW1612.48 g/mol
LogP23.83
Rot. Bonds75

About [(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-[(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-oxo-3-phenylmethoxypropoxy]-3-hydroxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate

[(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-[(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-oxo-3-phenylmethoxypropoxy]-3-hydroxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate (PubChem CID 91470926) has the molecular formula C94H170N2O16Si and a molecular weight of 1612.48 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-[(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-oxo-3-phenylmethoxypropoxy]-3-hydroxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-[(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-oxo-3-phenylmethoxypropoxy]-3-hydroxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate
PubChem CID91470926
Molecular FormulaC94H170N2O16Si
Molecular Weight1612.48 g/mol
Exact Mass1611.23
IUPAC Name[(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-[(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-oxo-3-phenylmethoxypropoxy]-3-hydroxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate
SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@@H](COC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C(=O)OCc1ccccc1)OC(=O)CCCCCCCCC
InChIInChI=1S/C94H170N2O16Si/c1-12-18-24-30-36-39-45-48-57-65-78(108-85(99)68-60-51-42-33-27-21-15-4)71-83(97)95-81(92(104)105-74-77-63-55-54-56-64-77)75-106-93-89(96-84(98)72-79(66-58-49-46-40-37-31-25-19-13-2)109-86(100)69-61-52-43-34-28-22-16-5)91(90(103)82(111-93)76-107-113(10,11)94(7,8)9)112-88(102)73-80(67-59-50-47-41-38-32-26-20-14-3)110-87(101)70-62-53-44-35-29-23-17-6/h54-56,63-64,78-82,89-91,93,103H,12-53,57-62,65-76H2,1-11H3,(H,95,97)(H,96,98)/t78-,79-,80-,81+,82-,89-,90-,91-,93?/m1/s1
InChIKeyALDNGYBCTWTIMH-QSFNWOBUSA-N
XLogP23.83
TPSA237.62 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds75
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001612.48
LogP ≤ 523.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-[(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-oxo-3-phenylmethoxypropoxy]-3-hydroxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate with MolForge

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Related Compounds

[(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
[(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,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 15114803
[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3R)-9-phenyl-3-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate
CID 54281383
(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-(9-phenylnonanoyloxy)tetradecanoyl]oxyoxan-2-yl]oxypropanoic acid
CID 162525080
[(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
[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-3,6-bis(phenylmethoxy)-4-prop-2-enoxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]methoxy]-5-hydroxy-6-(phenylmethoxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 87368867
[(2R,3S,4R,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl] (3R)-2,4-dioxo-3-undecylheptadecanoate
CID 88525449
[(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,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydroxy-5-[[(3S)-3-(9-naphthalen-1-ylnonanoyloxy)tetradecanoyl]amino]oxan-4-yl] 9-naphthalen-1-ylnonanoate
CID 56622858
[(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
[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-5-[[(3R)-3-[(Z)-10-phenyldec-7-enoyl]oxytetradecanoyl]amino]-6-phenylmethoxyoxan-4-yl] (Z)-10-phenyldec-7-enoate
CID 88607843

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-[(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-oxo-3-phenylmethoxypropoxy]-3-hydroxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate?
The IUPAC name of [(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-[(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-oxo-3-phenylmethoxypropoxy]-3-hydroxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate (CID 91470926) is [(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-[(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-oxo-3-phenylmethoxypropoxy]-3-hydroxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-[(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-oxo-3-phenylmethoxypropoxy]-3-hydroxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate?
The canonical SMILES for [(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-[(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-oxo-3-phenylmethoxypropoxy]-3-hydroxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate is CCCCCCCCCCC[C@H](CC(=O)N[C@@H](COC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C(=O)OCc1ccccc1)OC(=O)CCCCCCCCC.
What is the InChIKey of [(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-[(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-oxo-3-phenylmethoxypropoxy]-3-hydroxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate?
The InChIKey is ALDNGYBCTWTIMH-QSFNWOBUSA-N. The full InChI is InChI=1S/C94H170N2O16Si/c1-12-18-24-30-36-39-45-48-57-65-78(108-85(99)68-60-51-42-33-27-21-15-4)71-83(97)95-81(92(104)105-74-77-63-55-54-56-64-77)75-106-93-89(96-84(98)72-79(66-58-49-46-40-37-31-25-19-13-2)109-86(100)69-61-52-43-34-28-22-16-5)91(90(103)82(111-93)76-107-113(10,11)94(7,8)9)112-88(102)73-80(67-59-50-47-41-38-32-26-20-14-3)110-87(101)70-62-53-44-35-29-23-17-6/h54-56,63-64,78-82,89-91,93,103H,12-53,57-62,65-76H2,1-11H3,(H,95,97)(H,96,98)/t78-,79-,80-,81+,82-,89-,90-,91-,93?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-[(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-oxo-3-phenylmethoxypropoxy]-3-hydroxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate?
[(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-[(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-oxo-3-phenylmethoxypropoxy]-3-hydroxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate has a molecular weight of 1612.48 g/mol, XLogP of 23.83, 75 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-[(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-oxo-3-phenylmethoxypropoxy]-3-hydroxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate is sourced from PubChem (CID 91470926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).