[(3S,4R,6S)-3-[(2S,4R,5R)-5-[(2R,4R,5R)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl hydrogen sulfate

C83H117N9O42S2 — CID 173464404

About [(3S,4R,6S)-3-[(2S,4R,5R)-5-[(2R,4R,5R)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl hydrogen sulfate

[(3S,4R,6S)-3-[(2S,4R,5R)-5-[(2R,4R,5R)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl hydrogen sulfate (PubChem CID 173464404) has the molecular formula C83H117N9O42S2 and a molecular weight of 1977.00 g/mol. Its IUPAC name is [(3S,4R,6S)-3-[(2S,4R,5R)-5-[(2R,4R,5R)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(3S,4R,6S)-3-[(2S,4R,5R)-5-[(2R,4R,5R)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 173464404
• Molecular Formula: C83H117N9O42S2
• Molecular Weight: 1977.00 g/mol
• Exact Mass: 1975.67
• IUPAC Name: [(3S,4R,6S)-3-[(2S,4R,5R)-5-[(2R,4R,5R)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl hydrogen sulfate
• SMILES: CO[C@H]1OC(COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C)[C@@H](O[C@H]3OC(CO)[C@H](O[C@@H]4OC(C)[C@@H](O[C@H]5OC(COS(=O)(=O)O)[C@@H](O[C@@H]6OC(C)[C@@H](O[C@@H]7OC(CO)[C@H](O[C@@H]8OC(C)[C@@H](C)[C@@H](OCc9ccccc9)C8OOO)[C@H](C)C7N=[N+]=[N-])[C@@H](OCc7ccccc7)C6OOO)[C@H](C)C5N=[N+]=[N-])[C@@H](OCc5ccccc5)C4OOO)C(C)C3N=[N+]=[N-])[C@@H](OCc3ccccc3)C2OOO)[C@H](C)C1C
• InChI: InChI=1S/C83H117N9O42S2/c1-40-41(2)76(105-11)118-56(38-110-135(99,100)101)61(40)120-81-73(128-132-96)69(107-35-51-26-18-13-19-27-51)66(47(8)113-81)124-78-59(88-91-85)44(5)63(55(33-94)117-78)122-82-74(129-133-97)71(109-37-53-30-22-15-23-31-53)68(49(10)114-82)126-79-60(89-92-86)45(6)64(57(119-79)39-111-136(102,103)104)123-83-75(130-134-98)70(108-36-52-28-20-14-21-29-52)67(48(9)115-83)125-77-58(87-90-84)43(4)62(54(32-93)116-77)121-80-72(127-131-95)65(42(3)46(7)112-80)106-34-50-24-16-12-17-25-50/h12-31,40-49,54-83,93-98H,32-39H2,1-11H3,(H,99,100,101)(H,102,103,104)/t40-,41?,42-,43-,44?,45-,46?,47?,48?,49?,54?,55?,56?,57?,58?,59?,60?,61+,62-,63-,64+,65-,66-,67-,68-,69-,70-,71-,72?,73?,74?,75?,76+,77+,78-,79-,80+,81+,82+,83+/m1/s1
• InChIKey: XZDSESVHROVWHZ-AVPDGYGESA-N
• XLogP: 8.19
• TPSA: 653.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 43
• Rotatable Bonds: 46
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1977.00
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S)-3-[(2S,4R,5R)-5-[(2R,4R,5R)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [(3S,4R,6S)-3-[(2S,4R,5R)-5-[(2R,4R,5R)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl hydrogen sulfate (CID 173464404) is [(3S,4R,6S)-3-[(2S,4R,5R)-5-[(2R,4R,5R)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [(3S,4R,6S)-3-[(2S,4R,5R)-5-[(2R,4R,5R)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [(3S,4R,6S)-3-[(2S,4R,5R)-5-[(2R,4R,5R)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl hydrogen sulfate is CO[C@H]1OC(COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C)[C@@H](O[C@H]3OC(CO)[C@H](O[C@@H]4OC(C)[C@@H](O[C@H]5OC(COS(=O)(=O)O)[C@@H](O[C@@H]6OC(C)[C@@H](O[C@@H]7OC(CO)[C@H](O[C@@H]8OC(C)[C@@H](C)[C@@H](OCc9ccccc9)C8OOO)[C@H](C)C7N=[N+]=[N-])[C@@H](OCc7ccccc7)C6OOO)[C@H](C)C5N=[N+]=[N-])[C@@H](OCc5ccccc5)C4OOO)C(C)C3N=[N+]=[N-])[C@@H](OCc3ccccc3)C2OOO)[C@H](C)C1C.

What is the InChIKey of [(3S,4R,6S)-3-[(2S,4R,5R)-5-[(2R,4R,5R)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl hydrogen sulfate?

The InChIKey is XZDSESVHROVWHZ-AVPDGYGESA-N. The full InChI is InChI=1S/C83H117N9O42S2/c1-40-41(2)76(105-11)118-56(38-110-135(99,100)101)61(40)120-81-73(128-132-96)69(107-35-51-26-18-13-19-27-51)66(47(8)113-81)124-78-59(88-91-85)44(5)63(55(33-94)117-78)122-82-74(129-133-97)71(109-37-53-30-22-15-23-31-53)68(49(10)114-82)126-79-60(89-92-86)45(6)64(57(119-79)39-111-136(102,103)104)123-83-75(130-134-98)70(108-36-52-28-20-14-21-29-52)67(48(9)115-83)125-77-58(87-90-84)43(4)62(54(32-93)116-77)121-80-72(127-131-95)65(42(3)46(7)112-80)106-34-50-24-16-12-17-25-50/h12-31,40-49,54-83,93-98H,32-39H2,1-11H3,(H,99,100,101)(H,102,103,104)/t40-,41?,42-,43-,44?,45-,46?,47?,48?,49?,54?,55?,56?,57?,58?,59?,60?,61+,62-,63-,64+,65-,66-,67-,68-,69-,70-,71-,72?,73?,74?,75?,76+,77+,78-,79-,80+,81+,82+,83+/m1/s1.

What are the key properties of [(3S,4R,6S)-3-[(2S,4R,5R)-5-[(2R,4R,5R)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl hydrogen sulfate?

[(3S,4R,6S)-3-[(2S,4R,5R)-5-[(2R,4R,5R)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl hydrogen sulfate has a molecular weight of 1977.00 g/mol, XLogP of 8.19, 46 rotatable bonds, 8 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,6S)-3-[(2S,4R,5R)-5-[(2R,4R,5R)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 173464404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).