[(2R,3R,4R,5R,6R)-5-acetamido-3-acetyloxy-6-[2-[2-[2-[2-[[(5S)-5-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-oxo-6-(3-phenylmethoxypropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-methyloxan-2-yl]methyl acetate

C81H138N8O28 — CID 167534631

About [(2R,3R,4R,5R,6R)-5-acetamido-3-acetyloxy-6-[2-[2-[2-[2-[[(5S)-5-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-oxo-6-(3-phenylmethoxypropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-methyloxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-5-acetamido-3-acetyloxy-6-[2-[2-[2-[2-[[(5S)-5-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-oxo-6-(3-phenylmethoxypropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-methyloxan-2-yl]methyl acetate (PubChem CID 167534631) has the molecular formula C81H138N8O28 and a molecular weight of 1672.02 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-5-acetamido-3-acetyloxy-6-[2-[2-[2-[2-[[(5S)-5-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-oxo-6-(3-phenylmethoxypropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-methyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-5-acetamido-3-acetyloxy-6-[2-[2-[2-[2-[[(5S)-5-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-oxo-6-(3-phenylmethoxypropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-methyloxan-2-yl]methyl acetate
• PubChem CID: 167534631
• Molecular Formula: C81H138N8O28
• Molecular Weight: 1672.02 g/mol
• Exact Mass: 1670.96
• IUPAC Name: [(2R,3R,4R,5R,6R)-5-acetamido-3-acetyloxy-6-[2-[2-[2-[2-[[(5S)-5-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-oxo-6-(3-phenylmethoxypropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-methyloxan-2-yl]methyl acetate
• SMILES: CC[C@H]1O[C@@H](OCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCOCCOCCO[C@@H]2O[C@H](CC)[C@H](C)[C@H](C)[C@H]2NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](C)[C@H]2NC(C)=O)C(=O)NCCCOCc2ccccc2)[C@H](NC(C)=O)[C@@H](C)[C@H]1C
• InChI: InChI=1S/C81H138N8O28/c1-13-67-54(3)56(5)73(85-59(8)90)79(115-67)110-46-43-103-34-31-100-37-41-108-52-71(96)83-28-21-19-26-66(88-72(97)53-109-42-39-102-33-36-104-44-47-111-80-74(86-60(9)91)57(6)55(4)68(14-2)116-80)78(99)89-65(77(98)84-29-22-30-106-49-64-23-16-15-17-24-64)25-18-20-27-82-70(95)51-107-40-38-101-32-35-105-45-48-112-81-75(87-61(10)92)58(7)76(114-63(12)94)69(117-81)50-113-62(11)93/h15-17,23-24,54-58,65-69,73-76,79-81H,13-14,18-22,25-53H2,1-12H3,(H,82,95)(H,83,96)(H,84,98)(H,85,90)(H,86,91)(H,87,92)(H,88,97)(H,89,99)/t54-,55-,56+,57+,58-,65+,66+,67-,68-,69-,73-,74-,75-,76-,79-,80-,81-/m1/s1
• InChIKey: XKTDGGXGVKQRJU-JFTONIJRSA-N
• XLogP: 2.64
• TPSA: 433.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 64
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1672.02
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-3-acetyloxy-6-[2-[2-[2-[2-[[(5S)-5-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-oxo-6-(3-phenylmethoxypropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-methyloxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-3-acetyloxy-6-[2-[2-[2-[2-[[(5S)-5-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-oxo-6-(3-phenylmethoxypropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-methyloxan-2-yl]methyl acetate (CID 167534631) is [(2R,3R,4R,5R,6R)-5-acetamido-3-acetyloxy-6-[2-[2-[2-[2-[[(5S)-5-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-oxo-6-(3-phenylmethoxypropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-methyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-5-acetamido-3-acetyloxy-6-[2-[2-[2-[2-[[(5S)-5-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-oxo-6-(3-phenylmethoxypropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-methyloxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-5-acetamido-3-acetyloxy-6-[2-[2-[2-[2-[[(5S)-5-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-oxo-6-(3-phenylmethoxypropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-methyloxan-2-yl]methyl acetate is CC[C@H]1O[C@@H](OCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCOCCOCCO[C@@H]2O[C@H](CC)[C@H](C)[C@H](C)[C@H]2NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](C)[C@H]2NC(C)=O)C(=O)NCCCOCc2ccccc2)[C@H](NC(C)=O)[C@@H](C)[C@H]1C.

What is the InChIKey of [(2R,3R,4R,5R,6R)-5-acetamido-3-acetyloxy-6-[2-[2-[2-[2-[[(5S)-5-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-oxo-6-(3-phenylmethoxypropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-methyloxan-2-yl]methyl acetate?

The InChIKey is XKTDGGXGVKQRJU-JFTONIJRSA-N. The full InChI is InChI=1S/C81H138N8O28/c1-13-67-54(3)56(5)73(85-59(8)90)79(115-67)110-46-43-103-34-31-100-37-41-108-52-71(96)83-28-21-19-26-66(88-72(97)53-109-42-39-102-33-36-104-44-47-111-80-74(86-60(9)91)57(6)55(4)68(14-2)116-80)78(99)89-65(77(98)84-29-22-30-106-49-64-23-16-15-17-24-64)25-18-20-27-82-70(95)51-107-40-38-101-32-35-105-45-48-112-81-75(87-61(10)92)58(7)76(114-63(12)94)69(117-81)50-113-62(11)93/h15-17,23-24,54-58,65-69,73-76,79-81H,13-14,18-22,25-53H2,1-12H3,(H,82,95)(H,83,96)(H,84,98)(H,85,90)(H,86,91)(H,87,92)(H,88,97)(H,89,99)/t54-,55-,56+,57+,58-,65+,66+,67-,68-,69-,73-,74-,75-,76-,79-,80-,81-/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-5-acetamido-3-acetyloxy-6-[2-[2-[2-[2-[[(5S)-5-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-oxo-6-(3-phenylmethoxypropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-methyloxan-2-yl]methyl acetate?

[(2R,3R,4R,5R,6R)-5-acetamido-3-acetyloxy-6-[2-[2-[2-[2-[[(5S)-5-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-oxo-6-(3-phenylmethoxypropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-methyloxan-2-yl]methyl acetate has a molecular weight of 1672.02 g/mol, XLogP of 2.64, 64 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-5-acetamido-3-acetyloxy-6-[2-[2-[2-[2-[[(5S)-5-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-oxo-6-(3-phenylmethoxypropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 167534631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).