methyl (2S,3S,4S,5R,6R)-6-[4-[[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]oxymethyl]triazol-1-yl]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate

C36H39N7O15 — CID 53255040

IUPACmethyl (2S,3S,4S,5R,6R)-6-[4-[[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]oxymethyl]triazol-1-yl]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](n2cc(CO[C@H]3[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H](N=[N+]=[N-])O[C@@H]3COC(C)=O)nn2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C36H39N7O15/c1-18(44)38-25-28(54-20(3)46)27(24(17-52-19(2)45)55-32(25)40-41-37)53-16-23-15-43(42-39-23)33-31(58-35(49)22-13-9-6-10-14-22)29(26(47)30(56-33)36(50)51-4)57-34(48)21-11-7-5-8-12-21/h5-15,24-33,47H,16-17H2,1-4H3,(H,38,44)/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-/m1/s1
InChIKeyZQSISMOWAITLPO-OYOVPIEUSA-N
MW809.74 g/mol
LogP1.08
Rot. Bonds14

About methyl (2S,3S,4S,5R,6R)-6-[4-[[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]oxymethyl]triazol-1-yl]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-6-[4-[[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]oxymethyl]triazol-1-yl]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate (PubChem CID 53255040) has the molecular formula C36H39N7O15 and a molecular weight of 809.74 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-6-[4-[[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]oxymethyl]triazol-1-yl]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-6-[4-[[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]oxymethyl]triazol-1-yl]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate
PubChem CID53255040
Molecular FormulaC36H39N7O15
Molecular Weight809.74 g/mol
Exact Mass809.25
IUPAC Namemethyl (2S,3S,4S,5R,6R)-6-[4-[[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]oxymethyl]triazol-1-yl]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](n2cc(CO[C@H]3[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H](N=[N+]=[N-])O[C@@H]3COC(C)=O)nn2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C36H39N7O15/c1-18(44)38-25-28(54-20(3)46)27(24(17-52-19(2)45)55-32(25)40-41-37)53-16-23-15-43(42-39-23)33-31(58-35(49)22-13-9-6-10-14-22)29(26(47)30(56-33)36(50)51-4)57-34(48)21-11-7-5-8-12-21/h5-15,24-33,47H,16-17H2,1-4H3,(H,38,44)/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-/m1/s1
InChIKeyZQSISMOWAITLPO-OYOVPIEUSA-N
XLogP1.08
TPSA287.99 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.74
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4S,5R,6R)-6-[4-[[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]oxymethyl]triazol-1-yl]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3S,4S,5R,6R)-6-azido-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate
CID 53254560
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-azidooxan-2-yl]methyl acetate
CID 10872393
[(2R,3R,4R,5S,6S)-5-acetamido-2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-3-hydroxy-6-phenylmethoxyoxan-4-yl] benzoate
CID 163073072
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] benzoate
CID 11829250
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-[[8-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate
CID 102102102
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-[[3-[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]triazol-4-yl]methoxy]-2,2-bis[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]oxolan-2-yl]methyl acetate
CID 155525034
[(2R,3R,4S,5R,6S)-2-[[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 53376814
[(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-azido-5-hydroxyoxan-2-yl]methyl acetate
CID 44626127
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(iodomethyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 90669018
[(2R,5S)-3-acetamido-2-azido-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl] acetate
CID 71133069
[(3S,4R,5R,6S)-3-[(2S,3R,4S,5R)-5-acetyloxy-6-(acetyloxymethyl)-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 72548906

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-6-[4-[[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]oxymethyl]triazol-1-yl]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-6-[4-[[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]oxymethyl]triazol-1-yl]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate (CID 53255040) is methyl (2S,3S,4S,5R,6R)-6-[4-[[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]oxymethyl]triazol-1-yl]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-6-[4-[[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]oxymethyl]triazol-1-yl]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-6-[4-[[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]oxymethyl]triazol-1-yl]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](n2cc(CO[C@H]3[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H](N=[N+]=[N-])O[C@@H]3COC(C)=O)nn2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O.
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-6-[4-[[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]oxymethyl]triazol-1-yl]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate?
The InChIKey is ZQSISMOWAITLPO-OYOVPIEUSA-N. The full InChI is InChI=1S/C36H39N7O15/c1-18(44)38-25-28(54-20(3)46)27(24(17-52-19(2)45)55-32(25)40-41-37)53-16-23-15-43(42-39-23)33-31(58-35(49)22-13-9-6-10-14-22)29(26(47)30(56-33)36(50)51-4)57-34(48)21-11-7-5-8-12-21/h5-15,24-33,47H,16-17H2,1-4H3,(H,38,44)/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-/m1/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-6-[4-[[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]oxymethyl]triazol-1-yl]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-6-[4-[[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]oxymethyl]triazol-1-yl]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate has a molecular weight of 809.74 g/mol, XLogP of 1.08, 14 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-6-[4-[[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]oxymethyl]triazol-1-yl]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate is sourced from PubChem (CID 53255040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).