[(2R,3R,4R,6R)-5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[3-[2-[2-[3-[2-(2-cyanoethoxy)-4-methyl-3-propan-2-yl-4H-1,3,2-benzoxazaphosphinin-6-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

C91H141N10O42P — CID 167213605

About [(2R,3R,4R,6R)-5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[3-[2-[2-[3-[2-(2-cyanoethoxy)-4-methyl-3-propan-2-yl-4H-1,3,2-benzoxazaphosphinin-6-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

[(2R,3R,4R,6R)-5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[3-[2-[2-[3-[2-(2-cyanoethoxy)-4-methyl-3-propan-2-yl-4H-1,3,2-benzoxazaphosphinin-6-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 167213605) has the molecular formula C91H141N10O42P and a molecular weight of 2078.13 g/mol. Its IUPAC name is [(2R,3R,4R,6R)-5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[3-[2-[2-[3-[2-(2-cyanoethoxy)-4-methyl-3-propan-2-yl-4H-1,3,2-benzoxazaphosphinin-6-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,6R)-5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[3-[2-[2-[3-[2-(2-cyanoethoxy)-4-methyl-3-propan-2-yl-4H-1,3,2-benzoxazaphosphinin-6-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 167213605
• Molecular Formula: C91H141N10O42P
• Molecular Weight: 2078.13 g/mol
• Exact Mass: 2076.89
• IUPAC Name: [(2R,3R,4R,6R)-5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[3-[2-[2-[3-[2-(2-cyanoethoxy)-4-methyl-3-propan-2-yl-4H-1,3,2-benzoxazaphosphinin-6-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)NC1[C@H](OCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)(COCCC(=O)NCCOCCO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)NC(=O)CCOCCOCCNC(=O)CCc2ccc3c(c2)C(C)N(C(C)C)P(OCCC#N)O3)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C91H141N10O42P/c1-54(2)101-55(3)69-47-68(17-19-70(69)143-144(101)133-30-16-25-92)18-20-74(114)93-26-35-120-40-39-119-31-24-78(118)100-91(51-124-32-21-75(115)94-27-36-121-41-44-127-88-79(97-56(4)102)85(137-65(13)111)82(134-62(10)108)71(140-88)48-130-59(7)105,52-125-33-22-76(116)95-28-37-122-42-45-128-89-80(98-57(5)103)86(138-66(14)112)83(135-63(11)109)72(141-89)49-131-60(8)106)53-126-34-23-77(117)96-29-38-123-43-46-129-90-81(99-58(6)104)87(139-67(15)113)84(136-64(12)110)73(142-90)50-132-61(9)107/h17,19,47,54-55,71-73,79-90H,16,18,20-24,26-46,48-53H2,1-15H3,(H,93,114)(H,94,115)(H,95,116)(H,96,117)(H,97,102)(H,98,103)(H,99,104)(H,100,118)/t55?,71-,72-,73-,79+,80+,81?,82-,83-,84+,85+,86+,87-,88-,89+,90-,91?,144?/m1/s1
• InChIKey: PQJJAKUXZOBCPG-XXRDITAOSA-N
• XLogP: -1.03
• TPSA: 644.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 44
• Rotatable Bonds: 68
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2078.13
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6R)-5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[3-[2-[2-[3-[2-(2-cyanoethoxy)-4-methyl-3-propan-2-yl-4H-1,3,2-benzoxazaphosphinin-6-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,6R)-5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[3-[2-[2-[3-[2-(2-cyanoethoxy)-4-methyl-3-propan-2-yl-4H-1,3,2-benzoxazaphosphinin-6-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 167213605) is [(2R,3R,4R,6R)-5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[3-[2-[2-[3-[2-(2-cyanoethoxy)-4-methyl-3-propan-2-yl-4H-1,3,2-benzoxazaphosphinin-6-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,6R)-5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[3-[2-[2-[3-[2-(2-cyanoethoxy)-4-methyl-3-propan-2-yl-4H-1,3,2-benzoxazaphosphinin-6-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,6R)-5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[3-[2-[2-[3-[2-(2-cyanoethoxy)-4-methyl-3-propan-2-yl-4H-1,3,2-benzoxazaphosphinin-6-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is CC(=O)NC1[C@H](OCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)(COCCC(=O)NCCOCCO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)NC(=O)CCOCCOCCNC(=O)CCc2ccc3c(c2)C(C)N(C(C)C)P(OCCC#N)O3)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,6R)-5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[3-[2-[2-[3-[2-(2-cyanoethoxy)-4-methyl-3-propan-2-yl-4H-1,3,2-benzoxazaphosphinin-6-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is PQJJAKUXZOBCPG-XXRDITAOSA-N. The full InChI is InChI=1S/C91H141N10O42P/c1-54(2)101-55(3)69-47-68(17-19-70(69)143-144(101)133-30-16-25-92)18-20-74(114)93-26-35-120-40-39-119-31-24-78(118)100-91(51-124-32-21-75(115)94-27-36-121-41-44-127-88-79(97-56(4)102)85(137-65(13)111)82(134-62(10)108)71(140-88)48-130-59(7)105,52-125-33-22-76(116)95-28-37-122-42-45-128-89-80(98-57(5)103)86(138-66(14)112)83(135-63(11)109)72(141-89)49-131-60(8)106)53-126-34-23-77(117)96-29-38-123-43-46-129-90-81(99-58(6)104)87(139-67(15)113)84(136-64(12)110)73(142-90)50-132-61(9)107/h17,19,47,54-55,71-73,79-90H,16,18,20-24,26-46,48-53H2,1-15H3,(H,93,114)(H,94,115)(H,95,116)(H,96,117)(H,97,102)(H,98,103)(H,99,104)(H,100,118)/t55?,71-,72-,73-,79+,80+,81?,82-,83-,84+,85+,86+,87-,88-,89+,90-,91?,144?/m1/s1.

What are the key properties of [(2R,3R,4R,6R)-5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[3-[2-[2-[3-[2-(2-cyanoethoxy)-4-methyl-3-propan-2-yl-4H-1,3,2-benzoxazaphosphinin-6-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

[(2R,3R,4R,6R)-5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[3-[2-[2-[3-[2-(2-cyanoethoxy)-4-methyl-3-propan-2-yl-4H-1,3,2-benzoxazaphosphinin-6-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 2078.13 g/mol, XLogP of -1.03, 68 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,6R)-5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[3-[2-[2-[3-[2-(2-cyanoethoxy)-4-methyl-3-propan-2-yl-4H-1,3,2-benzoxazaphosphinin-6-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 167213605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).