[(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[3-[3-[[(4S)-5-[[2-[3-[2-[2-[(3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-4-[[4-[(3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-2-oxopropyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]-4-acetyloxy-3-methyloxan-2-yl]methyl acetate

C127H173N11O48 — CID 159247882

About [(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[3-[3-[[(4S)-5-[[2-[3-[2-[2-[(3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-4-[[4-[(3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-2-oxopropyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]-4-acetyloxy-3-methyloxan-2-yl]methyl acetate

[(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[3-[3-[[(4S)-5-[[2-[3-[2-[2-[(3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-4-[[4-[(3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-2-oxopropyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]-4-acetyloxy-3-methyloxan-2-yl]methyl acetate (PubChem CID 159247882) has the molecular formula C127H173N11O48 and a molecular weight of 2621.81 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[3-[3-[[(4S)-5-[[2-[3-[2-[2-[(3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-4-[[4-[(3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-2-oxopropyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]-4-acetyloxy-3-methyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[3-[3-[[(4S)-5-[[2-[3-[2-[2-[(3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-4-[[4-[(3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-2-oxopropyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]-4-acetyloxy-3-methyloxan-2-yl]methyl acetate
• PubChem CID: 159247882
• Molecular Formula: C127H173N11O48
• Molecular Weight: 2621.81 g/mol
• Exact Mass: 2620.14
• IUPAC Name: [(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[3-[3-[[(4S)-5-[[2-[3-[2-[2-[(3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-4-[[4-[(3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-2-oxopropyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]-4-acetyloxy-3-methyloxan-2-yl]methyl acetate
• SMILES: COc1ccc(C(OC[C@@]2(C)CN(C(=O)CCC(=O)N[C@@H](CCC(=O)NCC(=O)Cc3cc(C(=O)NCCOCCOC4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4C)cc(C(=O)NCCOCCOC4O[C@H](COC(C)=O)[C@H](C)[C@H](OC(C)=O)[C@H]4NC(C)=O)c3)C(=O)NCC(=O)Nc3cc(C(=O)NCCOCCOC4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C4C)cc(C(=O)NCCOCCOC4O[C@H](COC(C)=O)[C@H](C)[C@H](OC(C)=O)[C@H]4NC(C)=O)c3)C[C@@]2(C)CO)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C127H173N11O48/c1-71-100(63-172-77(7)142)183-123(108(134-75(5)140)110(71)177-81(11)146)170-52-48-166-43-39-129-117(158)89-55-87(54-88(57-89)116(157)128-38-42-164-46-50-168-121-73(3)112(179-83(13)148)114(181-85(15)150)102(185-121)65-174-79(9)144)56-96(152)61-132-104(153)35-34-99(137-105(154)36-37-107(156)138-67-125(17,69-139)126(18,68-138)70-176-127(92-24-22-21-23-25-92,93-26-30-97(162-19)31-27-93)94-28-32-98(163-20)33-29-94)120(161)133-62-106(155)136-95-59-90(118(159)130-40-44-165-47-51-169-122-74(4)113(180-84(14)149)115(182-86(16)151)103(186-122)66-175-80(10)145)58-91(60-95)119(160)131-41-45-167-49-53-171-124-109(135-76(6)141)111(178-82(12)147)72(2)101(184-124)64-173-78(8)143/h21-33,54-55,57-60,71-74,99-103,108-115,121-124,139H,34-53,56,61-70H2,1-20H3,(H,128,157)(H,129,158)(H,130,159)(H,131,160)(H,132,153)(H,133,161)(H,134,140)(H,135,141)(H,136,155)(H,137,154)/t71-,72-,73+,74?,99-,100+,101+,102+,103+,108+,109+,110-,111-,112+,113+,114-,115-,121?,122?,123?,124?,125-,126+/m0/s1
• InChIKey: SGMCWRQHIOBDPY-OOTJHNFQSA-N
• XLogP: 2.94
• TPSA: 750.06 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 48
• Rotatable Bonds: 72
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2621.81
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[3-[3-[[(4S)-5-[[2-[3-[2-[2-[(3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-4-[[4-[(3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-2-oxopropyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]-4-acetyloxy-3-methyloxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[3-[3-[[(4S)-5-[[2-[3-[2-[2-[(3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-4-[[4-[(3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-2-oxopropyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]-4-acetyloxy-3-methyloxan-2-yl]methyl acetate (CID 159247882) is [(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[3-[3-[[(4S)-5-[[2-[3-[2-[2-[(3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-4-[[4-[(3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-2-oxopropyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]-4-acetyloxy-3-methyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[3-[3-[[(4S)-5-[[2-[3-[2-[2-[(3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-4-[[4-[(3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-2-oxopropyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]-4-acetyloxy-3-methyloxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[3-[3-[[(4S)-5-[[2-[3-[2-[2-[(3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-4-[[4-[(3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-2-oxopropyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]-4-acetyloxy-3-methyloxan-2-yl]methyl acetate is COc1ccc(C(OC[C@@]2(C)CN(C(=O)CCC(=O)N[C@@H](CCC(=O)NCC(=O)Cc3cc(C(=O)NCCOCCOC4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4C)cc(C(=O)NCCOCCOC4O[C@H](COC(C)=O)[C@H](C)[C@H](OC(C)=O)[C@H]4NC(C)=O)c3)C(=O)NCC(=O)Nc3cc(C(=O)NCCOCCOC4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C4C)cc(C(=O)NCCOCCOC4O[C@H](COC(C)=O)[C@H](C)[C@H](OC(C)=O)[C@H]4NC(C)=O)c3)C[C@@]2(C)CO)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[3-[3-[[(4S)-5-[[2-[3-[2-[2-[(3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-4-[[4-[(3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-2-oxopropyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]-4-acetyloxy-3-methyloxan-2-yl]methyl acetate?

The InChIKey is SGMCWRQHIOBDPY-OOTJHNFQSA-N. The full InChI is InChI=1S/C127H173N11O48/c1-71-100(63-172-77(7)142)183-123(108(134-75(5)140)110(71)177-81(11)146)170-52-48-166-43-39-129-117(158)89-55-87(54-88(57-89)116(157)128-38-42-164-46-50-168-121-73(3)112(179-83(13)148)114(181-85(15)150)102(185-121)65-174-79(9)144)56-96(152)61-132-104(153)35-34-99(137-105(154)36-37-107(156)138-67-125(17,69-139)126(18,68-138)70-176-127(92-24-22-21-23-25-92,93-26-30-97(162-19)31-27-93)94-28-32-98(163-20)33-29-94)120(161)133-62-106(155)136-95-59-90(118(159)130-40-44-165-47-51-169-122-74(4)113(180-84(14)149)115(182-86(16)151)103(186-122)66-175-80(10)145)58-91(60-95)119(160)131-41-45-167-49-53-171-124-109(135-76(6)141)111(178-82(12)147)72(2)101(184-124)64-173-78(8)143/h21-33,54-55,57-60,71-74,99-103,108-115,121-124,139H,34-53,56,61-70H2,1-20H3,(H,128,157)(H,129,158)(H,130,159)(H,131,160)(H,132,153)(H,133,161)(H,134,140)(H,135,141)(H,136,155)(H,137,154)/t71-,72-,73+,74?,99-,100+,101+,102+,103+,108+,109+,110-,111-,112+,113+,114-,115-,121?,122?,123?,124?,125-,126+/m0/s1.

What are the key properties of [(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[3-[3-[[(4S)-5-[[2-[3-[2-[2-[(3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-4-[[4-[(3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-2-oxopropyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]-4-acetyloxy-3-methyloxan-2-yl]methyl acetate?

[(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[3-[3-[[(4S)-5-[[2-[3-[2-[2-[(3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-4-[[4-[(3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-2-oxopropyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]-4-acetyloxy-3-methyloxan-2-yl]methyl acetate has a molecular weight of 2621.81 g/mol, XLogP of 2.94, 72 rotatable bonds, 11 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[3-[3-[[(4S)-5-[[2-[3-[2-[2-[(3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-4-[[4-[(3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-2-oxopropyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]-4-acetyloxy-3-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 159247882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).