[(3R,4R,5S)-5-acetamido-6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[8-(3-azidopropylamino)-8-oxooctanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

C84H137N11O41 — CID 171399624

About [(3R,4R,5S)-5-acetamido-6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[8-(3-azidopropylamino)-8-oxooctanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

[(3R,4R,5S)-5-acetamido-6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[8-(3-azidopropylamino)-8-oxooctanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 171399624) has the molecular formula C84H137N11O41 and a molecular weight of 1957.06 g/mol. Its IUPAC name is [(3R,4R,5S)-5-acetamido-6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[8-(3-azidopropylamino)-8-oxooctanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4R,5S)-5-acetamido-6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[8-(3-azidopropylamino)-8-oxooctanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 171399624
• Molecular Formula: C84H137N11O41
• Molecular Weight: 1957.06 g/mol
• Exact Mass: 1955.90
• IUPAC Name: [(3R,4R,5S)-5-acetamido-6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[8-(3-azidopropylamino)-8-oxooctanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)NC1[C@H](OCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOC2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2NC(C)=O)(COCCC(=O)NCCOCCOCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2NC(C)=O)NC(=O)CCCCCCC(=O)NCCCN=[N+]=[N-])OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C84H137N11O41/c1-52(96)91-72-78(131-61(10)105)75(128-58(7)102)64(46-125-55(4)99)134-81(72)122-43-40-116-37-34-113-31-25-87-68(109)20-28-119-49-84(94-71(112)19-16-14-13-15-18-67(108)86-23-17-24-90-95-85,50-120-29-21-69(110)88-26-32-114-35-38-117-41-44-123-82-73(92-53(2)97)79(132-62(11)106)76(129-59(8)103)65(135-82)47-126-56(5)100)51-121-30-22-70(111)89-27-33-115-36-39-118-42-45-124-83-74(93-54(3)98)80(133-63(12)107)77(130-60(9)104)66(136-83)48-127-57(6)101/h64-66,72-83H,13-51H2,1-12H3,(H,86,108)(H,87,109)(H,88,110)(H,89,111)(H,91,96)(H,92,97)(H,93,98)(H,94,112)/t64?,65?,66?,72-,73?,74?,75-,76-,77-,78+,79+,80+,81?,82+,83+,84?/m0/s1
• InChIKey: UMLICGLXTDEMKK-JTTFDMFJSA-N
• XLogP: -2.32
• TPSA: 656.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 42
• Rotatable Bonds: 72
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1957.06
LogP ≤ 5	-2.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	42

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-5-acetamido-6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[8-(3-azidopropylamino)-8-oxooctanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(3R,4R,5S)-5-acetamido-6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[8-(3-azidopropylamino)-8-oxooctanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 171399624) is [(3R,4R,5S)-5-acetamido-6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[8-(3-azidopropylamino)-8-oxooctanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,4R,5S)-5-acetamido-6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[8-(3-azidopropylamino)-8-oxooctanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,4R,5S)-5-acetamido-6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[8-(3-azidopropylamino)-8-oxooctanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is CC(=O)NC1[C@H](OCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOC2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2NC(C)=O)(COCCC(=O)NCCOCCOCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2NC(C)=O)NC(=O)CCCCCCC(=O)NCCCN=[N+]=[N-])OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3R,4R,5S)-5-acetamido-6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[8-(3-azidopropylamino)-8-oxooctanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is UMLICGLXTDEMKK-JTTFDMFJSA-N. The full InChI is InChI=1S/C84H137N11O41/c1-52(96)91-72-78(131-61(10)105)75(128-58(7)102)64(46-125-55(4)99)134-81(72)122-43-40-116-37-34-113-31-25-87-68(109)20-28-119-49-84(94-71(112)19-16-14-13-15-18-67(108)86-23-17-24-90-95-85,50-120-29-21-69(110)88-26-32-114-35-38-117-41-44-123-82-73(92-53(2)97)79(132-62(11)106)76(129-59(8)103)65(135-82)47-126-56(5)100)51-121-30-22-70(111)89-27-33-115-36-39-118-42-45-124-83-74(93-54(3)98)80(133-63(12)107)77(130-60(9)104)66(136-83)48-127-57(6)101/h64-66,72-83H,13-51H2,1-12H3,(H,86,108)(H,87,109)(H,88,110)(H,89,111)(H,91,96)(H,92,97)(H,93,98)(H,94,112)/t64?,65?,66?,72-,73?,74?,75-,76-,77-,78+,79+,80+,81?,82+,83+,84?/m0/s1.

What are the key properties of [(3R,4R,5S)-5-acetamido-6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[8-(3-azidopropylamino)-8-oxooctanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

[(3R,4R,5S)-5-acetamido-6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[8-(3-azidopropylamino)-8-oxooctanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 1957.06 g/mol, XLogP of -2.32, 72 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5S)-5-acetamido-6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[8-(3-azidopropylamino)-8-oxooctanoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 171399624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).