[(2R,3R,4R,5R,6R)-5-acetamido-6-[2-[2-[[4-[3-[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyphenyl]acetyl]amino]propoxy]-2-oxobutyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

C85H132N9O39P — CID 170210465

About [(2R,3R,4R,5R,6R)-5-acetamido-6-[2-[2-[[4-[3-[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyphenyl]acetyl]amino]propoxy]-2-oxobutyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-5-acetamido-6-[2-[2-[[4-[3-[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyphenyl]acetyl]amino]propoxy]-2-oxobutyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 170210465) has the molecular formula C85H132N9O39P and a molecular weight of 1934.99 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-5-acetamido-6-[2-[2-[[4-[3-[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyphenyl]acetyl]amino]propoxy]-2-oxobutyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-5-acetamido-6-[2-[2-[[4-[3-[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyphenyl]acetyl]amino]propoxy]-2-oxobutyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 170210465
• Molecular Formula: C85H132N9O39P
• Molecular Weight: 1934.99 g/mol
• Exact Mass: 1933.84
• IUPAC Name: [(2R,3R,4R,5R,6R)-5-acetamido-6-[2-[2-[[4-[3-[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyphenyl]acetyl]amino]propoxy]-2-oxobutyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@H]1[C@H](OCCOCCNCC(=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)Cc2ccc(OP(OCCC#N)N(C(C)C)C(C)C)cc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C85H132N9O39P/c1-50(2)94(51(3)4)134(123-29-17-25-86)133-66-20-18-64(19-21-66)42-72(110)93-85(48-115-31-23-70(108)88-27-34-112-37-40-118-83-74(91-53(6)96)80(128-62(15)105)77(125-59(12)102)68(131-83)45-121-56(9)99,49-116-32-24-71(109)89-28-35-113-38-41-119-84-75(92-54(7)97)81(129-63(16)106)78(126-60(13)103)69(132-84)46-122-57(10)100)47-114-30-22-65(107)43-87-26-33-111-36-39-117-82-73(90-52(5)95)79(127-61(14)104)76(124-58(11)101)67(130-82)44-120-55(8)98/h18-21,50-51,67-69,73-84,87H,17,22-24,26-49H2,1-16H3,(H,88,108)(H,89,109)(H,90,95)(H,91,96)(H,92,97)(H,93,110)/t67-,68-,69-,73-,74-,75-,76+,77+,78+,79-,80-,81-,82-,83-,84-,134?/m1/s1
• InChIKey: VNVDWJZWSDUIKR-PJGXAZLQSA-N
• XLogP: -0.58
• TPSA: 596.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 42
• Rotatable Bonds: 64
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1934.99
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	42

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,5R,6R)-5-acetamido-6-[2-[2-[[4-[3-[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyphenyl]acetyl]amino]propoxy]-2-oxobutyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-6-[2-[2-[[4-[3-[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyphenyl]acetyl]amino]propoxy]-2-oxobutyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 170210465) is [(2R,3R,4R,5R,6R)-5-acetamido-6-[2-[2-[[4-[3-[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyphenyl]acetyl]amino]propoxy]-2-oxobutyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-5-acetamido-6-[2-[2-[[4-[3-[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyphenyl]acetyl]amino]propoxy]-2-oxobutyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-5-acetamido-6-[2-[2-[[4-[3-[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyphenyl]acetyl]amino]propoxy]-2-oxobutyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@H](OCCOCCNCC(=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)Cc2ccc(OP(OCCC#N)N(C(C)C)C(C)C)cc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R,6R)-5-acetamido-6-[2-[2-[[4-[3-[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyphenyl]acetyl]amino]propoxy]-2-oxobutyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is VNVDWJZWSDUIKR-PJGXAZLQSA-N. The full InChI is InChI=1S/C85H132N9O39P/c1-50(2)94(51(3)4)134(123-29-17-25-86)133-66-20-18-64(19-21-66)42-72(110)93-85(48-115-31-23-70(108)88-27-34-112-37-40-118-83-74(91-53(6)96)80(128-62(15)105)77(125-59(12)102)68(131-83)45-121-56(9)99,49-116-32-24-71(109)89-28-35-113-38-41-119-84-75(92-54(7)97)81(129-63(16)106)78(126-60(13)103)69(132-84)46-122-57(10)100)47-114-30-22-65(107)43-87-26-33-111-36-39-117-82-73(90-52(5)95)79(127-61(14)104)76(124-58(11)101)67(130-82)44-120-55(8)98/h18-21,50-51,67-69,73-84,87H,17,22-24,26-49H2,1-16H3,(H,88,108)(H,89,109)(H,90,95)(H,91,96)(H,92,97)(H,93,110)/t67-,68-,69-,73-,74-,75-,76+,77+,78+,79-,80-,81-,82-,83-,84-,134?/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-5-acetamido-6-[2-[2-[[4-[3-[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyphenyl]acetyl]amino]propoxy]-2-oxobutyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

[(2R,3R,4R,5R,6R)-5-acetamido-6-[2-[2-[[4-[3-[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyphenyl]acetyl]amino]propoxy]-2-oxobutyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 1934.99 g/mol, XLogP of -0.58, 64 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-5-acetamido-6-[2-[2-[[4-[3-[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[2-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyphenyl]acetyl]amino]propoxy]-2-oxobutyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 170210465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).