[(3R,4S,6R)-6-[(2S,4S,5S)-2-(5-azidopentoxy)-4-[(2S,3S,5S)-3,4-dibenzoyloxy-5-[(2R)-butan-2-yl]oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate

C49H63N3O14 — CID 159639204

IUPAC[(3R,4S,6R)-6-[(2S,4S,5S)-2-(5-azidopentoxy)-4-[(2S,3S,5S)-3,4-dibenzoyloxy-5-[(2R)-butan-2-yl]oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate
SMILESCC[C@@H](C)[C@@H]1O[C@@H](O[C@@H]2C(O[C@H]3OC(COC(=O)c4ccccc4)[C@H](C)[C@H](C)C3C)[C@@H](OCCCCCN=[N+]=[N-])OC(CO)[C@@H]2O)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C49H63N3O14/c1-6-29(2)39-41(62-45(56)34-21-13-8-14-22-34)43(63-46(57)35-23-15-9-16-24-35)49(64-39)65-40-38(54)36(27-53)60-48(58-26-18-10-17-25-51-52-50)42(40)66-47-32(5)30(3)31(4)37(61-47)28-59-44(55)33-19-11-7-12-20-33/h7-9,11-16,19-24,29-32,36-43,47-49,53-54H,6,10,17-18,25-28H2,1-5H3/t29-,30+,31-,32?,36?,37?,38+,39+,40+,41?,42?,43+,47-,48+,49+/m1/s1
InChIKeyMQDAOFHZHLJTIZ-GVQWXUCBSA-N
MW918.05 g/mol
LogP7.04
Rot. Bonds21

About [(3R,4S,6R)-6-[(2S,4S,5S)-2-(5-azidopentoxy)-4-[(2S,3S,5S)-3,4-dibenzoyloxy-5-[(2R)-butan-2-yl]oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate

[(3R,4S,6R)-6-[(2S,4S,5S)-2-(5-azidopentoxy)-4-[(2S,3S,5S)-3,4-dibenzoyloxy-5-[(2R)-butan-2-yl]oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate (PubChem CID 159639204) has the molecular formula C49H63N3O14 and a molecular weight of 918.05 g/mol. Its IUPAC name is [(3R,4S,6R)-6-[(2S,4S,5S)-2-(5-azidopentoxy)-4-[(2S,3S,5S)-3,4-dibenzoyloxy-5-[(2R)-butan-2-yl]oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3R,4S,6R)-6-[(2S,4S,5S)-2-(5-azidopentoxy)-4-[(2S,3S,5S)-3,4-dibenzoyloxy-5-[(2R)-butan-2-yl]oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate
PubChem CID159639204
Molecular FormulaC49H63N3O14
Molecular Weight918.05 g/mol
Exact Mass917.43
IUPAC Name[(3R,4S,6R)-6-[(2S,4S,5S)-2-(5-azidopentoxy)-4-[(2S,3S,5S)-3,4-dibenzoyloxy-5-[(2R)-butan-2-yl]oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate
SMILESCC[C@@H](C)[C@@H]1O[C@@H](O[C@@H]2C(O[C@H]3OC(COC(=O)c4ccccc4)[C@H](C)[C@H](C)C3C)[C@@H](OCCCCCN=[N+]=[N-])OC(CO)[C@@H]2O)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C49H63N3O14/c1-6-29(2)39-41(62-45(56)34-21-13-8-14-22-34)43(63-46(57)35-23-15-9-16-24-35)49(64-39)65-40-38(54)36(27-53)60-48(58-26-18-10-17-25-51-52-50)42(40)66-47-32(5)30(3)31(4)37(61-47)28-59-44(55)33-19-11-7-12-20-33/h7-9,11-16,19-24,29-32,36-43,47-49,53-54H,6,10,17-18,25-28H2,1-5H3/t29-,30+,31-,32?,36?,37?,38+,39+,40+,41?,42?,43+,47-,48+,49+/m1/s1
InChIKeyMQDAOFHZHLJTIZ-GVQWXUCBSA-N
XLogP7.04
TPSA223.50 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.05
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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 [(3R,4S,6R)-6-[(2S,4S,5S)-2-(5-azidopentoxy)-4-[(2S,3S,5S)-3,4-dibenzoyloxy-5-[(2R)-butan-2-yl]oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate with MolForge

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Related Compounds

6-[6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-5-benzoyloxy-4-[3,4-dibenzoyloxy-5-[3-benzoyloxy-6-carboxy-4-[3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-(3,4-dibenzoyloxy-6-carboxy-5-hydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3-hydroxyoxane-2-carboxylic acid
CID 177467685
[(3R,4S,6R)-4,5-dibenzoyloxy-6-butoxy-3-[(2S,4S,5S)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 89404794
[(2R,3R,4S,5S,6S)-6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 71712501
[(3S,5R,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate
CID 90245346
[(2R,3R,4S,5S,6S)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl] benzoate
CID 134575086
9-[3-acetyloxy-6-[[3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-5-hydroxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoic acid
CID 90392181
[(2S,4R,5S)-2-[[6-[5-[[6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-benzoyloxy-2-[(2R)-butan-2-yl]oxolan-3-yl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[(2R)-butan-2-yl]-4-methyloxolan-3-yl] benzoate
CID 159949678
[6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate
CID 67888874
[(2R,3R,4S,5R,6R)-2-(2-azidoethoxy)-3-benzoyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 175255081
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxy-4-oxobutoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 101372159
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 101078535
[(2R,4S,5R)-2-[(2R,4S,5R)-2-[[(6S,8S,8aR)-6-[(2R,4S,5S)-2-[(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-7-butoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibutoxy-6-ethyloxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate
CID 163817071

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-6-[(2S,4S,5S)-2-(5-azidopentoxy)-4-[(2S,3S,5S)-3,4-dibenzoyloxy-5-[(2R)-butan-2-yl]oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate?
The IUPAC name of [(3R,4S,6R)-6-[(2S,4S,5S)-2-(5-azidopentoxy)-4-[(2S,3S,5S)-3,4-dibenzoyloxy-5-[(2R)-butan-2-yl]oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate (CID 159639204) is [(3R,4S,6R)-6-[(2S,4S,5S)-2-(5-azidopentoxy)-4-[(2S,3S,5S)-3,4-dibenzoyloxy-5-[(2R)-butan-2-yl]oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3R,4S,6R)-6-[(2S,4S,5S)-2-(5-azidopentoxy)-4-[(2S,3S,5S)-3,4-dibenzoyloxy-5-[(2R)-butan-2-yl]oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate?
The canonical SMILES for [(3R,4S,6R)-6-[(2S,4S,5S)-2-(5-azidopentoxy)-4-[(2S,3S,5S)-3,4-dibenzoyloxy-5-[(2R)-butan-2-yl]oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate is CC[C@@H](C)[C@@H]1O[C@@H](O[C@@H]2C(O[C@H]3OC(COC(=O)c4ccccc4)[C@H](C)[C@H](C)C3C)[C@@H](OCCCCCN=[N+]=[N-])OC(CO)[C@@H]2O)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [(3R,4S,6R)-6-[(2S,4S,5S)-2-(5-azidopentoxy)-4-[(2S,3S,5S)-3,4-dibenzoyloxy-5-[(2R)-butan-2-yl]oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate?
The InChIKey is MQDAOFHZHLJTIZ-GVQWXUCBSA-N. The full InChI is InChI=1S/C49H63N3O14/c1-6-29(2)39-41(62-45(56)34-21-13-8-14-22-34)43(63-46(57)35-23-15-9-16-24-35)49(64-39)65-40-38(54)36(27-53)60-48(58-26-18-10-17-25-51-52-50)42(40)66-47-32(5)30(3)31(4)37(61-47)28-59-44(55)33-19-11-7-12-20-33/h7-9,11-16,19-24,29-32,36-43,47-49,53-54H,6,10,17-18,25-28H2,1-5H3/t29-,30+,31-,32?,36?,37?,38+,39+,40+,41?,42?,43+,47-,48+,49+/m1/s1.
What are the key properties of [(3R,4S,6R)-6-[(2S,4S,5S)-2-(5-azidopentoxy)-4-[(2S,3S,5S)-3,4-dibenzoyloxy-5-[(2R)-butan-2-yl]oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate?
[(3R,4S,6R)-6-[(2S,4S,5S)-2-(5-azidopentoxy)-4-[(2S,3S,5S)-3,4-dibenzoyloxy-5-[(2R)-butan-2-yl]oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate has a molecular weight of 918.05 g/mol, XLogP of 7.04, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-6-[(2S,4S,5S)-2-(5-azidopentoxy)-4-[(2S,3S,5S)-3,4-dibenzoyloxy-5-[(2R)-butan-2-yl]oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 159639204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).