[(3S,4R,6S)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-methyloxan-2-yl]methyl acetate

C71H99N9O21 — CID 158664687

About [(3S,4R,6S)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-methyloxan-2-yl]methyl acetate

[(3S,4R,6S)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-methyloxan-2-yl]methyl acetate (PubChem CID 158664687) has the molecular formula C71H99N9O21 and a molecular weight of 1414.61 g/mol. Its IUPAC name is [(3S,4R,6S)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-methyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3S,4R,6S)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-methyloxan-2-yl]methyl acetate
• PubChem CID: 158664687
• Molecular Formula: C71H99N9O21
• Molecular Weight: 1414.61 g/mol
• Exact Mass: 1413.70
• IUPAC Name: [(3S,4R,6S)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-methyloxan-2-yl]methyl acetate
• SMILES: CO[C@H]1OC(COC(C)=O)[C@@H](O[C@@H]2OC(C)[C@H](O[C@@H]3OC(COC(C)=O)[C@@H](O[C@@H]4OC(C)[C@@H](O[C@H]5OC(COC(C)=O)[C@@H](O[C@@H]6OC(C)[C@@H](C)[C@@H](OCc7ccccc7)C6C)[C@H](C)C5N=[N+]=[N-])[C@@H](OCc5ccccc5)C4C)[C@H](C)C3N=[N+]=[N-])C(OCc3ccccc3)C2C)[C@H](C)C1N=[N+]=[N-]
• InChI: InChI=1S/C71H99N9O21/c1-36-43(8)91-66(40(5)58(36)88-30-49-24-18-15-19-25-49)97-60-38(3)56(76-79-73)70(95-53(60)34-86-47(12)82)100-65-45(10)93-68(42(7)63(65)90-32-51-28-22-17-23-29-51)99-61-39(4)57(77-80-74)71(96-54(61)35-87-48(13)83)101-64-44(9)92-67(41(6)62(64)89-31-50-26-20-16-21-27-50)98-59-37(2)55(75-78-72)69(84-14)94-52(59)33-85-46(11)81/h15-29,36-45,52-71H,30-35H2,1-14H3/t36-,37-,38-,39-,40?,41?,42?,43?,44?,45?,52?,53?,54?,55?,56?,57?,58-,59+,60+,61+,62?,63+,64+,65-,66+,67+,68+,69+,70-,71+/m1/s1
• InChIKey: RFGGVQAYKYMXCX-XEAPDPAOSA-N
• XLogP: 10.90
• TPSA: 363.63 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1414.61
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

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'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-methyloxan-2-yl]methyl acetate?

The IUPAC name of [(3S,4R,6S)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-methyloxan-2-yl]methyl acetate (CID 158664687) is [(3S,4R,6S)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-methyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(3S,4R,6S)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-methyloxan-2-yl]methyl acetate?

The canonical SMILES for [(3S,4R,6S)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-methyloxan-2-yl]methyl acetate is CO[C@H]1OC(COC(C)=O)[C@@H](O[C@@H]2OC(C)[C@H](O[C@@H]3OC(COC(C)=O)[C@@H](O[C@@H]4OC(C)[C@@H](O[C@H]5OC(COC(C)=O)[C@@H](O[C@@H]6OC(C)[C@@H](C)[C@@H](OCc7ccccc7)C6C)[C@H](C)C5N=[N+]=[N-])[C@@H](OCc5ccccc5)C4C)[C@H](C)C3N=[N+]=[N-])C(OCc3ccccc3)C2C)[C@H](C)C1N=[N+]=[N-].

What is the InChIKey of [(3S,4R,6S)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-methyloxan-2-yl]methyl acetate?

The InChIKey is RFGGVQAYKYMXCX-XEAPDPAOSA-N. The full InChI is InChI=1S/C71H99N9O21/c1-36-43(8)91-66(40(5)58(36)88-30-49-24-18-15-19-25-49)97-60-38(3)56(76-79-73)70(95-53(60)34-86-47(12)82)100-65-45(10)93-68(42(7)63(65)90-32-51-28-22-17-23-29-51)99-61-39(4)57(77-80-74)71(96-54(61)35-87-48(13)83)101-64-44(9)92-67(41(6)62(64)89-31-50-26-20-16-21-27-50)98-59-37(2)55(75-78-72)69(84-14)94-52(59)33-85-46(11)81/h15-29,36-45,52-71H,30-35H2,1-14H3/t36-,37-,38-,39-,40?,41?,42?,43?,44?,45?,52?,53?,54?,55?,56?,57?,58-,59+,60+,61+,62?,63+,64+,65-,66+,67+,68+,69+,70-,71+/m1/s1.

What are the key properties of [(3S,4R,6S)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-methyloxan-2-yl]methyl acetate?

[(3S,4R,6S)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-methyloxan-2-yl]methyl acetate has a molecular weight of 1414.61 g/mol, XLogP of 10.90, 29 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,6S)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 158664687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).