[(2S,3R,4S,5R)-6-[2-[2-[[(2R)-2-[[(2S)-2-[3-[[(4R)-8-[2-[(3R,4S,5R,6S)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-3-oxopropyl]-7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropyl]amino]-4,7-dioxoheptanoyl]amino]-8-[2-[(3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate

C116H178N8O35 — CID 163575754

About [(2S,3R,4S,5R)-6-[2-[2-[[(2R)-2-[[(2S)-2-[3-[[(4R)-8-[2-[(3R,4S,5R,6S)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-3-oxopropyl]-7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropyl]amino]-4,7-dioxoheptanoyl]amino]-8-[2-[(3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate

[(2S,3R,4S,5R)-6-[2-[2-[[(2R)-2-[[(2S)-2-[3-[[(4R)-8-[2-[(3R,4S,5R,6S)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-3-oxopropyl]-7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropyl]amino]-4,7-dioxoheptanoyl]amino]-8-[2-[(3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate (PubChem CID 163575754) has the molecular formula C116H178N8O35 and a molecular weight of 2244.72 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-6-[2-[2-[[(2R)-2-[[(2S)-2-[3-[[(4R)-8-[2-[(3R,4S,5R,6S)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-3-oxopropyl]-7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropyl]amino]-4,7-dioxoheptanoyl]amino]-8-[2-[(3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R)-6-[2-[2-[[(2R)-2-[[(2S)-2-[3-[[(4R)-8-[2-[(3R,4S,5R,6S)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-3-oxopropyl]-7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropyl]amino]-4,7-dioxoheptanoyl]amino]-8-[2-[(3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
• PubChem CID: 163575754
• Molecular Formula: C116H178N8O35
• Molecular Weight: 2244.72 g/mol
• Exact Mass: 2243.24
• IUPAC Name: [(2S,3R,4S,5R)-6-[2-[2-[[(2R)-2-[[(2S)-2-[3-[[(4R)-8-[2-[(3R,4S,5R,6S)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-3-oxopropyl]-7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropyl]amino]-4,7-dioxoheptanoyl]amino]-8-[2-[(3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
• SMILES: CC[C@H]1OC(OCCOCCNC(=O)CC[C@@H](NC(=O)CC[C@@H](CC(=O)CCC(=O)NCCC(=O)N2C[C@](C)(CO)[C@](C)(COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)C2)C(=O)N[C@H](CCC(=O)CCCOCCOC2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](C)[C@H]2C)C(=O)NCCOCCOC2O[C@H](COC(C)=O)[C@H](C)[C@H](C)[C@H]2C)C(=O)CCCOCCOC2O[C@H](COC(C)=O)[C@H](C)[C@H](C)[C@H]2NC(C)=O)[C@H](NC(C)=O)[C@@H](C)[C@H]1C
• InChI: InChI=1S/C116H178N8O35/c1-21-97-73(4)75(6)105(120-80(11)126)112(156-97)149-62-58-145-53-49-118-102(136)46-43-94(96(134)30-26-52-144-56-61-150-113-106(121-81(12)127)76(7)74(5)99(158-113)65-152-83(14)129)122-103(137)44-31-86(63-91(133)37-45-101(135)117-48-47-104(138)124-67-114(17,69-125)115(18,68-124)70-154-116(87-27-23-22-24-28-87,88-32-38-92(141-19)39-33-88)89-34-40-93(142-20)41-35-89)108(139)123-95(109(140)119-50-54-146-57-60-147-110-78(9)71(2)72(3)98(157-110)64-151-82(13)128)42-36-90(132)29-25-51-143-55-59-148-111-79(10)77(8)107(155-85(16)131)100(159-111)66-153-84(15)130/h22-24,27-28,32-35,38-41,71-79,86,94-95,97-100,105-107,110-113,125H,21,25-26,29-31,36-37,42-70H2,1-20H3,(H,117,135)(H,118,136)(H,119,140)(H,120,126)(H,121,127)(H,122,137)(H,123,139)/t71-,72+,73+,74+,75-,76-,77+,78+,79+,86-,94+,95+,97+,98+,99+,100+,105+,106+,107+,110?,111?,112?,113?,114+,115-/m0/s1
• InChIKey: KIRSJUHKSUXZFZ-MTRAKYPCSA-N
• XLogP: 8.76
• TPSA: 539.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 71
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2244.72
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

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)-6-[2-[2-[[(2R)-2-[[(2S)-2-[3-[[(4R)-8-[2-[(3R,4S,5R,6S)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-3-oxopropyl]-7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropyl]amino]-4,7-dioxoheptanoyl]amino]-8-[2-[(3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4S,5R)-6-[2-[2-[[(2R)-2-[[(2S)-2-[3-[[(4R)-8-[2-[(3R,4S,5R,6S)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-3-oxopropyl]-7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropyl]amino]-4,7-dioxoheptanoyl]amino]-8-[2-[(3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate (CID 163575754) is [(2S,3R,4S,5R)-6-[2-[2-[[(2R)-2-[[(2S)-2-[3-[[(4R)-8-[2-[(3R,4S,5R,6S)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-3-oxopropyl]-7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropyl]amino]-4,7-dioxoheptanoyl]amino]-8-[2-[(3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3R,4S,5R)-6-[2-[2-[[(2R)-2-[[(2S)-2-[3-[[(4R)-8-[2-[(3R,4S,5R,6S)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-3-oxopropyl]-7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropyl]amino]-4,7-dioxoheptanoyl]amino]-8-[2-[(3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3R,4S,5R)-6-[2-[2-[[(2R)-2-[[(2S)-2-[3-[[(4R)-8-[2-[(3R,4S,5R,6S)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-3-oxopropyl]-7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropyl]amino]-4,7-dioxoheptanoyl]amino]-8-[2-[(3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate is CC[C@H]1OC(OCCOCCNC(=O)CC[C@@H](NC(=O)CC[C@@H](CC(=O)CCC(=O)NCCC(=O)N2C[C@](C)(CO)[C@](C)(COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)C2)C(=O)N[C@H](CCC(=O)CCCOCCOC2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](C)[C@H]2C)C(=O)NCCOCCOC2O[C@H](COC(C)=O)[C@H](C)[C@H](C)[C@H]2C)C(=O)CCCOCCOC2O[C@H](COC(C)=O)[C@H](C)[C@H](C)[C@H]2NC(C)=O)[C@H](NC(C)=O)[C@@H](C)[C@H]1C.

What is the InChIKey of [(2S,3R,4S,5R)-6-[2-[2-[[(2R)-2-[[(2S)-2-[3-[[(4R)-8-[2-[(3R,4S,5R,6S)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-3-oxopropyl]-7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropyl]amino]-4,7-dioxoheptanoyl]amino]-8-[2-[(3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The InChIKey is KIRSJUHKSUXZFZ-MTRAKYPCSA-N. The full InChI is InChI=1S/C116H178N8O35/c1-21-97-73(4)75(6)105(120-80(11)126)112(156-97)149-62-58-145-53-49-118-102(136)46-43-94(96(134)30-26-52-144-56-61-150-113-106(121-81(12)127)76(7)74(5)99(158-113)65-152-83(14)129)122-103(137)44-31-86(63-91(133)37-45-101(135)117-48-47-104(138)124-67-114(17,69-125)115(18,68-124)70-154-116(87-27-23-22-24-28-87,88-32-38-92(141-19)39-33-88)89-34-40-93(142-20)41-35-89)108(139)123-95(109(140)119-50-54-146-57-60-147-110-78(9)71(2)72(3)98(157-110)64-151-82(13)128)42-36-90(132)29-25-51-143-55-59-148-111-79(10)77(8)107(155-85(16)131)100(159-111)66-153-84(15)130/h22-24,27-28,32-35,38-41,71-79,86,94-95,97-100,105-107,110-113,125H,21,25-26,29-31,36-37,42-70H2,1-20H3,(H,117,135)(H,118,136)(H,119,140)(H,120,126)(H,121,127)(H,122,137)(H,123,139)/t71-,72+,73+,74+,75-,76-,77+,78+,79+,86-,94+,95+,97+,98+,99+,100+,105+,106+,107+,110?,111?,112?,113?,114+,115-/m0/s1.

What are the key properties of [(2S,3R,4S,5R)-6-[2-[2-[[(2R)-2-[[(2S)-2-[3-[[(4R)-8-[2-[(3R,4S,5R,6S)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-3-oxopropyl]-7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropyl]amino]-4,7-dioxoheptanoyl]amino]-8-[2-[(3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

[(2S,3R,4S,5R)-6-[2-[2-[[(2R)-2-[[(2S)-2-[3-[[(4R)-8-[2-[(3R,4S,5R,6S)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-3-oxopropyl]-7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropyl]amino]-4,7-dioxoheptanoyl]amino]-8-[2-[(3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate has a molecular weight of 2244.72 g/mol, XLogP of 8.76, 71 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R)-6-[2-[2-[[(2R)-2-[[(2S)-2-[3-[[(4R)-8-[2-[(3R,4S,5R,6S)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-3-oxopropyl]-7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropyl]amino]-4,7-dioxoheptanoyl]amino]-8-[2-[(3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 163575754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).