[(2S,3R,4S,5R,6R)-4,5-di(butanoyloxy)-6-[[(2R,3S,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] 2-(azidomethyl)benzoate

C88H115N3O19 — CID 46217350

IUPAC[(2S,3R,4S,5R,6R)-4,5-di(butanoyloxy)-6-[[(2R,3S,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] 2-(azidomethyl)benzoate
SMILESCCCCCCCCC[C@H](CCCCCCCC(C)=O)O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)c1ccccc1CN=[N+]=[N-]
InChIInChI=1S/C88H115N3O19/c1-6-9-10-11-12-15-33-51-70(52-34-16-13-14-22-39-62(4)92)104-87-83(81(101-59-68-48-31-21-32-49-68)78(99-57-66-44-27-19-28-45-66)72(105-87)60-97-55-64-40-23-17-24-41-64)110-88-84(109-85(96)71-53-36-35-50-69(71)54-90-91-89)82(108-75(94)38-8-3)79(107-74(93)37-7-2)73(106-88)61-102-86-76(95)80(100-58-67-46-29-20-30-47-67)77(63(5)103-86)98-56-65-42-25-18-26-43-65/h17-21,23-32,35-36,40-50,53,63,70,72-73,76-84,86-88,95H,6-16,22,33-34,37-39,51-52,54-61H2,1-5H3/t63-,70-,72-,73-,76+,77+,78-,79-,80-,81+,82+,83-,84-,86-,87-,88+/m1/s1
InChIKeyPLFUQLJOVSHYIO-NMJZKCMWSA-N
MW1518.89 g/mol
LogP16.81
Rot. Bonds49

About [(2S,3R,4S,5R,6R)-4,5-di(butanoyloxy)-6-[[(2R,3S,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] 2-(azidomethyl)benzoate

[(2S,3R,4S,5R,6R)-4,5-di(butanoyloxy)-6-[[(2R,3S,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] 2-(azidomethyl)benzoate (PubChem CID 46217350) has the molecular formula C88H115N3O19 and a molecular weight of 1518.89 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4,5-di(butanoyloxy)-6-[[(2R,3S,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] 2-(azidomethyl)benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-4,5-di(butanoyloxy)-6-[[(2R,3S,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] 2-(azidomethyl)benzoate
PubChem CID46217350
Molecular FormulaC88H115N3O19
Molecular Weight1518.89 g/mol
Exact Mass1517.81
IUPAC Name[(2S,3R,4S,5R,6R)-4,5-di(butanoyloxy)-6-[[(2R,3S,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] 2-(azidomethyl)benzoate
SMILESCCCCCCCCC[C@H](CCCCCCCC(C)=O)O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)c1ccccc1CN=[N+]=[N-]
InChIInChI=1S/C88H115N3O19/c1-6-9-10-11-12-15-33-51-70(52-34-16-13-14-22-39-62(4)92)104-87-83(81(101-59-68-48-31-21-32-49-68)78(99-57-66-44-27-19-28-45-66)72(105-87)60-97-55-64-40-23-17-24-41-64)110-88-84(109-85(96)71-53-36-35-50-69(71)54-90-91-89)82(108-75(94)38-8-3)79(107-74(93)37-7-2)73(106-88)61-102-86-76(95)80(100-58-67-46-29-20-30-47-67)77(63(5)103-86)98-56-65-42-25-18-26-43-65/h17-21,23-32,35-36,40-50,53,63,70,72-73,76-84,86-88,95H,6-16,22,33-34,37-39,51-52,54-61H2,1-5H3/t63-,70-,72-,73-,76+,77+,78-,79-,80-,81+,82+,83-,84-,86-,87-,88+/m1/s1
InChIKeyPLFUQLJOVSHYIO-NMJZKCMWSA-N
XLogP16.81
TPSA266.49 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds49
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001518.89
LogP ≤ 516.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5R,6R)-4,5-di(butanoyloxy)-6-[[(2R,3S,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] 2-(azidomethyl)benzoate with MolForge

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Related Compounds

[(2R,3R,4R,5R,6S)-4-butanoyloxy-5-hydroxy-2-[[(2R,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-6-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] butanoate
CID 46217351
[(2R,3R,4R,5R,6S)-3-acetyloxy-5-hydroxy-2-[[(2R,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-6-[(2R,3R,4S,5R,6R)-2-(2-oxononadecan-10-yloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl] butanoate
CID 11468999
[(2R,4R,5R)-6-(hexadecanoyloxymethyl)-2-[(2S,4R,5R)-2-hydroxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2-(azidomethyl)benzoate
CID 89005949
[5-butoxy-2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-4-yl] butanoate
CID 75071970
[(2S,3R,4S,5R,6R)-5-acetyloxy-2-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] butanoate
CID 15922919
[(1S,3R,4S)-3-[(2R,4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl] hexadecanoate
CID 91595805
[(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-6-(hexadecanoyloxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate
CID 71819470
[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-[(2R,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-pentatriacontan-18-yloxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 44604637
[(3S,4R)-2-methyl-6-[[(2R,3R)-6-[(3S,4S)-6-octoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate
CID 58676505
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5R,6R)-2-octoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 11094437
[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 89022068
[4-benzoyloxy-2-methyl-6-phenylmethoxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 162959437

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-4,5-di(butanoyloxy)-6-[[(2R,3S,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] 2-(azidomethyl)benzoate?
The IUPAC name of [(2S,3R,4S,5R,6R)-4,5-di(butanoyloxy)-6-[[(2R,3S,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] 2-(azidomethyl)benzoate (CID 46217350) is [(2S,3R,4S,5R,6R)-4,5-di(butanoyloxy)-6-[[(2R,3S,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] 2-(azidomethyl)benzoate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-4,5-di(butanoyloxy)-6-[[(2R,3S,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] 2-(azidomethyl)benzoate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-4,5-di(butanoyloxy)-6-[[(2R,3S,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] 2-(azidomethyl)benzoate is CCCCCCCCC[C@H](CCCCCCCC(C)=O)O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)c1ccccc1CN=[N+]=[N-].
What is the InChIKey of [(2S,3R,4S,5R,6R)-4,5-di(butanoyloxy)-6-[[(2R,3S,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] 2-(azidomethyl)benzoate?
The InChIKey is PLFUQLJOVSHYIO-NMJZKCMWSA-N. The full InChI is InChI=1S/C88H115N3O19/c1-6-9-10-11-12-15-33-51-70(52-34-16-13-14-22-39-62(4)92)104-87-83(81(101-59-68-48-31-21-32-49-68)78(99-57-66-44-27-19-28-45-66)72(105-87)60-97-55-64-40-23-17-24-41-64)110-88-84(109-85(96)71-53-36-35-50-69(71)54-90-91-89)82(108-75(94)38-8-3)79(107-74(93)37-7-2)73(106-88)61-102-86-76(95)80(100-58-67-46-29-20-30-47-67)77(63(5)103-86)98-56-65-42-25-18-26-43-65/h17-21,23-32,35-36,40-50,53,63,70,72-73,76-84,86-88,95H,6-16,22,33-34,37-39,51-52,54-61H2,1-5H3/t63-,70-,72-,73-,76+,77+,78-,79-,80-,81+,82+,83-,84-,86-,87-,88+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-4,5-di(butanoyloxy)-6-[[(2R,3S,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] 2-(azidomethyl)benzoate?
[(2S,3R,4S,5R,6R)-4,5-di(butanoyloxy)-6-[[(2R,3S,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] 2-(azidomethyl)benzoate has a molecular weight of 1518.89 g/mol, XLogP of 16.81, 49 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-4,5-di(butanoyloxy)-6-[[(2R,3S,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] 2-(azidomethyl)benzoate is sourced from PubChem (CID 46217350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).