benzyl (4R,5S,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3S,4R,5R,6S)-3-hydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxane-2-carboxylate

C92H139NO16Si2 — CID 101107975

IUPACbenzyl (4R,5S,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3S,4R,5R,6S)-3-hydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxane-2-carboxylate
SMILESC=CCO[C@H]1O[C@H](COC2(C(=O)OCc3ccccc3)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]([C@@H](COCc3ccccc3)OCc3ccccc3)O2)[C@@H](O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OCc2ccccc2)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCc1ccccc1
InChIInChI=1S/C92H139NO16Si2/c1-14-17-19-21-23-25-27-29-46-58-76(100-65-72-50-38-32-39-51-72)61-81(94)93-83-87(106-82(95)62-77(101-66-73-52-40-33-41-53-73)59-47-30-28-26-24-22-20-18-15-2)84(96)79(105-88(83)99-60-16-3)70-104-92(89(97)103-68-75-56-44-35-45-57-75)63-78(108-110(10,11)90(4,5)6)86(109-111(12,13)91(7,8)9)85(107-92)80(102-67-74-54-42-34-43-55-74)69-98-64-71-48-36-31-37-49-71/h16,31-45,48-57,76-80,83-88,96H,3,14-15,17-30,46-47,58-70H2,1-2,4-13H3,(H,93,94)/t76-,77-,78-,79-,80-,83-,84-,85-,86-,87-,88+,92?/m1/s1
InChIKeyBJZFRRGTVQNWBF-UAUNUTQZSA-N
MW1571.29 g/mol
LogP20.29
Rot. Bonds53

About benzyl (4R,5S,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3S,4R,5R,6S)-3-hydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxane-2-carboxylate

benzyl (4R,5S,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3S,4R,5R,6S)-3-hydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxane-2-carboxylate (PubChem CID 101107975) has the molecular formula C92H139NO16Si2 and a molecular weight of 1571.29 g/mol. Its IUPAC name is benzyl (4R,5S,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3S,4R,5R,6S)-3-hydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (4R,5S,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3S,4R,5R,6S)-3-hydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxane-2-carboxylate
PubChem CID101107975
Molecular FormulaC92H139NO16Si2
Molecular Weight1571.29 g/mol
Exact Mass1569.96
IUPAC Namebenzyl (4R,5S,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3S,4R,5R,6S)-3-hydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxane-2-carboxylate
SMILESC=CCO[C@H]1O[C@H](COC2(C(=O)OCc3ccccc3)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]([C@@H](COCc3ccccc3)OCc3ccccc3)O2)[C@@H](O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OCc2ccccc2)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCc1ccccc1
InChIInChI=1S/C92H139NO16Si2/c1-14-17-19-21-23-25-27-29-46-58-76(100-65-72-50-38-32-39-51-72)61-81(94)93-83-87(106-82(95)62-77(101-66-73-52-40-33-41-53-73)59-47-30-28-26-24-22-20-18-15-2)84(96)79(105-88(83)99-60-16-3)70-104-92(89(97)103-68-75-56-44-35-45-57-75)63-78(108-110(10,11)90(4,5)6)86(109-111(12,13)91(7,8)9)85(107-92)80(102-67-74-54-42-34-43-55-74)69-98-64-71-48-36-31-37-49-71/h16,31-45,48-57,76-80,83-88,96H,3,14-15,17-30,46-47,58-70H2,1-2,4-13H3,(H,93,94)/t76-,77-,78-,79-,80-,83-,84-,85-,86-,87-,88+,92?/m1/s1
InChIKeyBJZFRRGTVQNWBF-UAUNUTQZSA-N
XLogP20.29
TPSA194.23 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds53
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001571.29
LogP ≤ 520.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze benzyl (4R,5S,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3S,4R,5R,6S)-3-hydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxane-2-carboxylate with MolForge

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Related Compounds

benzyl (2R,4R,5S,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6S)-4-hydroxy-3-phenylmethoxy-5-[[(3R)-3-phenylmethoxyoctadecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-5-[(3R)-3-octadecanoyloxyoctadecanoyl]-3-phenylmethoxyoxan-2-yl]methoxy]oxane-2-carboxylate
CID 102515691
[(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,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)-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)-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
benzyl (3aR,6R,7aR)-4-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[[(3S,4R,6R)-6-[[(3R,4R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxy-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-3-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 91532692
[(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoyl]amino]oxan-4-yl] (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoate
CID 11469035
[(3R,4R,5S,6R)-2,5-dihydroxy-6-[[(2R,3R,4R,5S,6R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-4-[(3S)-3-phenylmethoxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3S)-3-phenylmethoxytetradecanoate
CID 10986129
[(3R,4R,5S,6R)-2,5-dihydroxy-6-[[(2R,3R,4R,5S,6R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxy(213C)oxan-2-yl]oxymethyl]-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-phenylmethoxytetradecanoate
CID 11366935
[(2S,3R,4R,5S,6R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-phenylmethoxytetradecanoate
CID 87435807
[(4aR,6S,7R,8R,8aS)-2,2-dimethyl-7-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 15114798
[(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 benzyl (4R,5S,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3S,4R,5R,6S)-3-hydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxane-2-carboxylate?
The IUPAC name of benzyl (4R,5S,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3S,4R,5R,6S)-3-hydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxane-2-carboxylate (CID 101107975) is benzyl (4R,5S,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3S,4R,5R,6S)-3-hydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxane-2-carboxylate.
What is the SMILES notation for benzyl (4R,5S,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3S,4R,5R,6S)-3-hydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxane-2-carboxylate?
The canonical SMILES for benzyl (4R,5S,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3S,4R,5R,6S)-3-hydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxane-2-carboxylate is C=CCO[C@H]1O[C@H](COC2(C(=O)OCc3ccccc3)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]([C@@H](COCc3ccccc3)OCc3ccccc3)O2)[C@@H](O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OCc2ccccc2)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCc1ccccc1.
What is the InChIKey of benzyl (4R,5S,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3S,4R,5R,6S)-3-hydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxane-2-carboxylate?
The InChIKey is BJZFRRGTVQNWBF-UAUNUTQZSA-N. The full InChI is InChI=1S/C92H139NO16Si2/c1-14-17-19-21-23-25-27-29-46-58-76(100-65-72-50-38-32-39-51-72)61-81(94)93-83-87(106-82(95)62-77(101-66-73-52-40-33-41-53-73)59-47-30-28-26-24-22-20-18-15-2)84(96)79(105-88(83)99-60-16-3)70-104-92(89(97)103-68-75-56-44-35-45-57-75)63-78(108-110(10,11)90(4,5)6)86(109-111(12,13)91(7,8)9)85(107-92)80(102-67-74-54-42-34-43-55-74)69-98-64-71-48-36-31-37-49-71/h16,31-45,48-57,76-80,83-88,96H,3,14-15,17-30,46-47,58-70H2,1-2,4-13H3,(H,93,94)/t76-,77-,78-,79-,80-,83-,84-,85-,86-,87-,88+,92?/m1/s1.
What are the key properties of benzyl (4R,5S,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3S,4R,5R,6S)-3-hydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxane-2-carboxylate?
benzyl (4R,5S,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3S,4R,5R,6S)-3-hydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxane-2-carboxylate has a molecular weight of 1571.29 g/mol, XLogP of 20.29, 53 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R,5S,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3S,4R,5R,6S)-3-hydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxane-2-carboxylate is sourced from PubChem (CID 101107975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).