[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate

C56H49N3O17 — CID 12068722

IUPAC[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate
SMILES[N-]=[N+]=NCCO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C56H49N3O17/c57-59-58-31-32-67-55-48(75-54(66)40-29-17-6-18-30-40)46(73-52(64)38-25-13-4-14-26-38)44(42(71-55)34-69-50(62)36-21-9-2-10-22-36)76-56-47(74-53(65)39-27-15-5-16-28-39)45(72-51(63)37-23-11-3-12-24-37)43(60)41(70-56)33-68-49(61)35-19-7-1-8-20-35/h1-30,41-48,55-56,60H,31-34H2/t41-,42-,43+,44-,45+,46+,47-,48-,55-,56+/m1/s1
InChIKeyRJTDNLWSGJIFSJ-YFBFUXMISA-N
MW1036.01 g/mol
LogP7.13
Rot. Bonds20

About [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate (PubChem CID 12068722) has the molecular formula C56H49N3O17 and a molecular weight of 1036.01 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate
PubChem CID12068722
Molecular FormulaC56H49N3O17
Molecular Weight1036.01 g/mol
Exact Mass1035.31
IUPAC Name[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate
SMILES[N-]=[N+]=NCCO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C56H49N3O17/c57-59-58-31-32-67-55-48(75-54(66)40-29-17-6-18-30-40)46(73-52(64)38-25-13-4-14-26-38)44(42(71-55)34-69-50(62)36-21-9-2-10-22-36)76-56-47(74-53(65)39-27-15-5-16-28-39)45(72-51(63)37-23-11-3-12-24-37)43(60)41(70-56)33-68-49(61)35-19-7-1-8-20-35/h1-30,41-48,55-56,60H,31-34H2/t41-,42-,43+,44-,45+,46+,47-,48-,55-,56+/m1/s1
InChIKeyRJTDNLWSGJIFSJ-YFBFUXMISA-N
XLogP7.13
TPSA263.71 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.01
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

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 [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate with MolForge

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Related Compounds

Sucrose octabenzoate
CID 25113553
beta-D-Glucopyranose, pentabenzoate
CID 11767681
(2R)-2-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
CID 118714547
Bz(-6)Glc(b1-6)Glc(b)-O-Bn
CID 73346132
Bz(-6)Glc(b1-6)Glc(b)-O-Bz
CID 73355242
1,2,3,4,6-Penta-O-benzoyl-alpha-D-glucopyranose
CID 10930521
methyl 2,3,4,6-tetra-O-benzoyl-alpha-d-galacto-pyranoside
CID 13846495
Bz(-4)Xyl(b1-2)Glc(b)-O-Bz
CID 162997602
Methyl 2,3,6-Tri-O-benzoyl-alpha-D-galactopyranoside
CID 10929259
alpha-d-Arabinose tetrabenzoate
CID 266058
Sucrose octabenzoic acid
CID 16131357
[6-(2-Benzoyloxy-1-hydroxyethyl)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]methyl benzoate
CID 345994

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate (CID 12068722) is [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate is [N-]=[N+]=NCCO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate?
The InChIKey is RJTDNLWSGJIFSJ-YFBFUXMISA-N. The full InChI is InChI=1S/C56H49N3O17/c57-59-58-31-32-67-55-48(75-54(66)40-29-17-6-18-30-40)46(73-52(64)38-25-13-4-14-26-38)44(42(71-55)34-69-50(62)36-21-9-2-10-22-36)76-56-47(74-53(65)39-27-15-5-16-28-39)45(72-51(63)37-23-11-3-12-24-37)43(60)41(70-56)33-68-49(61)35-19-7-1-8-20-35/h1-30,41-48,55-56,60H,31-34H2/t41-,42-,43+,44-,45+,46+,47-,48-,55-,56+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate has a molecular weight of 1036.01 g/mol, XLogP of 7.13, 20 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 12068722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).