[(2R,3R,4S,5S,6S)-2-[[4-(3-azidopropyl)triazol-1-yl]methyl]-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]oxan-3-yl] benzoate

C57H61Cl2N9O21 — CID 175628135

IUPAC[(2R,3R,4S,5S,6S)-2-[[4-(3-azidopropyl)triazol-1-yl]methyl]-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]oxan-3-yl] benzoate
SMILESCC(=O)OCC1O[C@H](O[C@]2(CCl)O[C@H](Cn3cc(CO[C@H]4O[C@H](Cn5cc(CCCN=[N+]=[N-])nn5)[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@@H]4OC(=O)c4ccccc4)nn3)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1Cl
InChIInChI=1S/C57H61Cl2N9O21/c1-31(69)77-29-43-44(59)47(80-33(3)71)49(81-34(4)72)56(84-43)89-57(30-58)51(82-35(5)73)46(79-32(2)70)42(88-57)27-68-25-40(63-66-68)28-78-55-50(87-54(76)38-20-13-8-14-21-38)48(86-53(75)37-18-11-7-12-19-37)45(85-52(74)36-16-9-6-10-17-36)41(83-55)26-67-24-39(62-65-67)22-15-23-61-64-60/h6-14,16-21,24-25,41-51,55-56H,15,22-23,26-30H2,1-5H3/t41-,42-,43?,44+,45-,46-,47+,48+,49-,50+,51+,55+,56-,57+/m1/s1
InChIKeyVNWOUAHNMYFNJN-FAITYHPHSA-N
MW1279.06 g/mol
LogP4.70
Rot. Bonds26

About [(2R,3R,4S,5S,6S)-2-[[4-(3-azidopropyl)triazol-1-yl]methyl]-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]oxan-3-yl] benzoate

[(2R,3R,4S,5S,6S)-2-[[4-(3-azidopropyl)triazol-1-yl]methyl]-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]oxan-3-yl] benzoate (PubChem CID 175628135) has the molecular formula C57H61Cl2N9O21 and a molecular weight of 1279.06 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-2-[[4-(3-azidopropyl)triazol-1-yl]methyl]-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-2-[[4-(3-azidopropyl)triazol-1-yl]methyl]-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]oxan-3-yl] benzoate
PubChem CID175628135
Molecular FormulaC57H61Cl2N9O21
Molecular Weight1279.06 g/mol
Exact Mass1277.34
IUPAC Name[(2R,3R,4S,5S,6S)-2-[[4-(3-azidopropyl)triazol-1-yl]methyl]-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]oxan-3-yl] benzoate
SMILESCC(=O)OCC1O[C@H](O[C@]2(CCl)O[C@H](Cn3cc(CO[C@H]4O[C@H](Cn5cc(CCCN=[N+]=[N-])nn5)[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@@H]4OC(=O)c4ccccc4)nn3)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1Cl
InChIInChI=1S/C57H61Cl2N9O21/c1-31(69)77-29-43-44(59)47(80-33(3)71)49(81-34(4)72)56(84-43)89-57(30-58)51(82-35(5)73)46(79-32(2)70)42(88-57)27-68-25-40(63-66-68)28-78-55-50(87-54(76)38-20-13-8-14-21-38)48(86-53(75)37-18-11-7-12-19-37)45(85-52(74)36-16-9-6-10-17-36)41(83-55)26-67-24-39(62-65-67)22-15-23-61-64-60/h6-14,16-21,24-25,41-51,55-56H,15,22-23,26-30H2,1-5H3/t41-,42-,43?,44+,45-,46-,47+,48+,49-,50+,51+,55+,56-,57+/m1/s1
InChIKeyVNWOUAHNMYFNJN-FAITYHPHSA-N
XLogP4.70
TPSA366.73 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds26
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001279.06
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S,6S)-2-[[4-(3-azidopropyl)triazol-1-yl]methyl]-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]oxan-3-yl] benzoate with MolForge

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Related Compounds

[(2S,3S,4S,5R,6S)-2-[[1-[[(2S,3R,4S,5R)-4-acetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S,6R)-3,4-diacetyloxy-5-chloro-6-ethyloxan-2-yl]oxy-3-methyloxolan-2-yl]methyl]triazol-4-yl]methoxy]-6-[[4-(3-azidopropyl)triazol-1-yl]methyl]-3-benzoyloxy-5-methyloxan-4-yl] benzoate
CID 175626765
[(2R,3S,4S,5S,6R)-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2S,3R,4R,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-2-[[1-[[(2R,3R,4R,5R,6S)-3,4,5-tribenzoyloxy-6-[[4-[2-[(1-methyltriazol-4-yl)methoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxan-3-yl] benzoate
CID 166890795
[(2S,4S,5S,6R)-2-[[4-[[(2R,3S,4S,6S)-6-[[4-[[1-[[(2S,3R,4S,5R)-4-acetyloxy-5-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-chloro-3-methyloxan-2-yl]oxy-5-(chloromethyl)-3-methyloxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-6-[[1-[2-[2-[2-[4-[[(2R,3S,4R,6R)-6-[[4-[[(2R,3S,4S,6R)-6-[[5-[[1-[[(2R,3S,4S,5R)-3-acetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S,6R)-3,4-diacetyloxy-5-chloro-6-ethyloxan-2-yl]oxy-4-methyloxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]triazol-1-yl]methyl]-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-benzoyloxy-3-methyloxan-4-yl] benzoate
CID 163599896
[(2R,3R,4S,5S,6S)-2-(azidomethyl)-6-[[1-[[(2R,3R,4S,5S,6S)-6-[[1-[2-[2-[4-[[(2S,3S,4S,5R,6R)-6-[[4-[[(2S,3S,4S,5R,6R)-6-(azidomethyl)-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl]triazol-4-yl]methoxy]-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 175628183
[1-[[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methyl 2-methylprop-2-enoate
CID 102501475
[(2R,3S,4R,5S,6S)-2-[[4-[[(2R,3R,4R,5S,6R)-4-acetyloxy-5-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate
CID 175626798
[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 124772535
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-[[4-(4-bromophenyl)triazol-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102501469
CID 175628066
CID 175628066
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(azidomethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 72702685
ethyl 4-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate
CID 71497303
[(2S,3R,4S,5S,6S)-2-(azidomethyl)-6-[[1-[2-[2-[4-[[(2S,3S,4R,5S,6R)-6-(azidomethyl)-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-5-benzoyloxy-3-methyloxan-4-yl] benzoate
CID 175626755

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-2-[[4-(3-azidopropyl)triazol-1-yl]methyl]-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]oxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5S,6S)-2-[[4-(3-azidopropyl)triazol-1-yl]methyl]-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]oxan-3-yl] benzoate (CID 175628135) is [(2R,3R,4S,5S,6S)-2-[[4-(3-azidopropyl)triazol-1-yl]methyl]-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-2-[[4-(3-azidopropyl)triazol-1-yl]methyl]-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-2-[[4-(3-azidopropyl)triazol-1-yl]methyl]-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]oxan-3-yl] benzoate is CC(=O)OCC1O[C@H](O[C@]2(CCl)O[C@H](Cn3cc(CO[C@H]4O[C@H](Cn5cc(CCCN=[N+]=[N-])nn5)[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@@H]4OC(=O)c4ccccc4)nn3)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1Cl.
What is the InChIKey of [(2R,3R,4S,5S,6S)-2-[[4-(3-azidopropyl)triazol-1-yl]methyl]-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]oxan-3-yl] benzoate?
The InChIKey is VNWOUAHNMYFNJN-FAITYHPHSA-N. The full InChI is InChI=1S/C57H61Cl2N9O21/c1-31(69)77-29-43-44(59)47(80-33(3)71)49(81-34(4)72)56(84-43)89-57(30-58)51(82-35(5)73)46(79-32(2)70)42(88-57)27-68-25-40(63-66-68)28-78-55-50(87-54(76)38-20-13-8-14-21-38)48(86-53(75)37-18-11-7-12-19-37)45(85-52(74)36-16-9-6-10-17-36)41(83-55)26-67-24-39(62-65-67)22-15-23-61-64-60/h6-14,16-21,24-25,41-51,55-56H,15,22-23,26-30H2,1-5H3/t41-,42-,43?,44+,45-,46-,47+,48+,49-,50+,51+,55+,56-,57+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-2-[[4-(3-azidopropyl)triazol-1-yl]methyl]-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]oxan-3-yl] benzoate?
[(2R,3R,4S,5S,6S)-2-[[4-(3-azidopropyl)triazol-1-yl]methyl]-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]oxan-3-yl] benzoate has a molecular weight of 1279.06 g/mol, XLogP of 4.70, 26 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-2-[[4-(3-azidopropyl)triazol-1-yl]methyl]-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]oxan-3-yl] benzoate is sourced from PubChem (CID 175628135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).