[(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

C49H59Cl2N9O15 — CID 175626765

About [(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

[(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 (PubChem CID 175626765) has the molecular formula C49H59Cl2N9O15 and a molecular weight of 1084.96 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 175626765
• Molecular Formula: C49H59Cl2N9O15
• Molecular Weight: 1084.96 g/mol
• Exact Mass: 1083.35
• IUPAC Name: [(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
• SMILES: CC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](Cn3cc(CO[C@H]4O[C@H](Cn5cc(CCCN=[N+]=[N-])nn5)[C@@H](C)[C@H](OC(=O)c5ccccc5)[C@@H]4OC(=O)c4ccccc4)nn3)[C@@H](C)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1Cl
• InChI: InChI=1S/C49H59Cl2N9O15/c1-7-36-39(51)41(67-29(4)61)43(68-30(5)62)48(70-36)75-49(26-50)44(69-31(6)63)28(3)38(74-49)24-60-22-35(55-58-60)25-66-47-42(73-46(65)33-17-12-9-13-18-33)40(72-45(64)32-15-10-8-11-16-32)27(2)37(71-47)23-59-21-34(54-57-59)19-14-20-53-56-52/h8-13,15-18,21-22,27-28,36-44,47-48H,7,14,19-20,23-26H2,1-6H3/t27-,28-,36-,37-,38-,39+,40+,41+,42+,43-,44+,47+,48-,49+/m1/s1
• InChIKey: JEOBXYRZQDFSHZ-YNOBXXBMSA-N
• XLogP: 5.67
• TPSA: 287.83 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.96
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](Cn3cc(CO[C@H]4O[C@H](Cn5cc(CCCN=[N+]=[N-])nn5)[C@@H](C)[C@H](OC(=O)c5ccccc5)[C@@H]4OC(=O)c4ccccc4)nn3)[C@@H](C)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1Cl.

What is the InChIKey of [(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?

The InChIKey is JEOBXYRZQDFSHZ-YNOBXXBMSA-N. The full InChI is InChI=1S/C49H59Cl2N9O15/c1-7-36-39(51)41(67-29(4)61)43(68-30(5)62)48(70-36)75-49(26-50)44(69-31(6)63)28(3)38(74-49)24-60-22-35(55-58-60)25-66-47-42(73-46(65)33-17-12-9-13-18-33)40(72-45(64)32-15-10-8-11-16-32)27(2)37(71-47)23-59-21-34(54-57-59)19-14-20-53-56-52/h8-13,15-18,21-22,27-28,36-44,47-48H,7,14,19-20,23-26H2,1-6H3/t27-,28-,36-,37-,38-,39+,40+,41+,42+,43-,44+,47+,48-,49+/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 1084.96 g/mol, XLogP of 5.67, 22 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 175626765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).