[(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[2-[2-[13-ethoxy-7-(6-ethoxy-3-oxohexyl)-7-[[15-[[12-[(3R,4S)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-12-oxododecyl]amino]-4,15-dioxopentadecanoyl]amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate

C78H138N4O21 — CID 158131918

About [(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[2-[2-[13-ethoxy-7-(6-ethoxy-3-oxohexyl)-7-[[15-[[12-[(3R,4S)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-12-oxododecyl]amino]-4,15-dioxopentadecanoyl]amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate

[(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[2-[2-[13-ethoxy-7-(6-ethoxy-3-oxohexyl)-7-[[15-[[12-[(3R,4S)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-12-oxododecyl]amino]-4,15-dioxopentadecanoyl]amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate (PubChem CID 158131918) has the molecular formula C78H138N4O21 and a molecular weight of 1467.97 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[2-[2-[13-ethoxy-7-(6-ethoxy-3-oxohexyl)-7-[[15-[[12-[(3R,4S)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-12-oxododecyl]amino]-4,15-dioxopentadecanoyl]amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[2-[2-[13-ethoxy-7-(6-ethoxy-3-oxohexyl)-7-[[15-[[12-[(3R,4S)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-12-oxododecyl]amino]-4,15-dioxopentadecanoyl]amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate
• PubChem CID: 158131918
• Molecular Formula: C78H138N4O21
• Molecular Weight: 1467.97 g/mol
• Exact Mass: 1466.99
• IUPAC Name: [(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[2-[2-[13-ethoxy-7-(6-ethoxy-3-oxohexyl)-7-[[15-[[12-[(3R,4S)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-12-oxododecyl]amino]-4,15-dioxopentadecanoyl]amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate
• SMILES: CCOCCCC(=O)CCC(CCC(=O)CCCOCC)(CCC(=O)CCCOCCOCCOCCOC1O[C@H](COC(C)=O)[C@H](C)[C@H](OC(C)=O)[C@H]1NC(C)=O)NC(=O)CCC(=O)CCCCCCCCCCC(=O)NCCCCCCCCCCCC(=O)N1C[C@](C)(CO)[C@](C)(COC)C1
• InChI: InChI=1S/C78H138N4O21/c1-10-95-47-29-33-66(88)40-43-78(44-41-67(89)34-30-48-96-11-2,45-42-68(90)35-31-49-97-50-51-98-52-53-99-54-55-100-75-73(80-62(4)84)74(102-64(6)86)61(3)69(103-75)56-101-63(5)85)81-71(92)39-38-65(87)32-25-21-17-14-15-18-22-26-36-70(91)79-46-28-24-20-16-12-13-19-23-27-37-72(93)82-57-76(7,59-83)77(8,58-82)60-94-9/h61,69,73-75,83H,10-60H2,1-9H3,(H,79,91)(H,80,84)(H,81,92)/t61-,69+,73+,74-,75?,76+,77-/m0/s1
• InChIKey: TZQYUJRNDVHPDB-QZTNVSPHSA-N
• XLogP: 10.49
• TPSA: 322.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 67
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1467.97
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[2-[2-[13-ethoxy-7-(6-ethoxy-3-oxohexyl)-7-[[15-[[12-[(3R,4S)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-12-oxododecyl]amino]-4,15-dioxopentadecanoyl]amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[2-[2-[13-ethoxy-7-(6-ethoxy-3-oxohexyl)-7-[[15-[[12-[(3R,4S)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-12-oxododecyl]amino]-4,15-dioxopentadecanoyl]amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate (CID 158131918) is [(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[2-[2-[13-ethoxy-7-(6-ethoxy-3-oxohexyl)-7-[[15-[[12-[(3R,4S)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-12-oxododecyl]amino]-4,15-dioxopentadecanoyl]amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[2-[2-[13-ethoxy-7-(6-ethoxy-3-oxohexyl)-7-[[15-[[12-[(3R,4S)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-12-oxododecyl]amino]-4,15-dioxopentadecanoyl]amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[2-[2-[13-ethoxy-7-(6-ethoxy-3-oxohexyl)-7-[[15-[[12-[(3R,4S)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-12-oxododecyl]amino]-4,15-dioxopentadecanoyl]amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate is CCOCCCC(=O)CCC(CCC(=O)CCCOCC)(CCC(=O)CCCOCCOCCOCCOC1O[C@H](COC(C)=O)[C@H](C)[C@H](OC(C)=O)[C@H]1NC(C)=O)NC(=O)CCC(=O)CCCCCCCCCCC(=O)NCCCCCCCCCCCC(=O)N1C[C@](C)(CO)[C@](C)(COC)C1.

What is the InChIKey of [(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[2-[2-[13-ethoxy-7-(6-ethoxy-3-oxohexyl)-7-[[15-[[12-[(3R,4S)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-12-oxododecyl]amino]-4,15-dioxopentadecanoyl]amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate?

The InChIKey is TZQYUJRNDVHPDB-QZTNVSPHSA-N. The full InChI is InChI=1S/C78H138N4O21/c1-10-95-47-29-33-66(88)40-43-78(44-41-67(89)34-30-48-96-11-2,45-42-68(90)35-31-49-97-50-51-98-52-53-99-54-55-100-75-73(80-62(4)84)74(102-64(6)86)61(3)69(103-75)56-101-63(5)85)81-71(92)39-38-65(87)32-25-21-17-14-15-18-22-26-36-70(91)79-46-28-24-20-16-12-13-19-23-27-37-72(93)82-57-76(7,59-83)77(8,58-82)60-94-9/h61,69,73-75,83H,10-60H2,1-9H3,(H,79,91)(H,80,84)(H,81,92)/t61-,69+,73+,74-,75?,76+,77-/m0/s1.

What are the key properties of [(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[2-[2-[13-ethoxy-7-(6-ethoxy-3-oxohexyl)-7-[[15-[[12-[(3R,4S)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-12-oxododecyl]amino]-4,15-dioxopentadecanoyl]amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate?

[(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[2-[2-[13-ethoxy-7-(6-ethoxy-3-oxohexyl)-7-[[15-[[12-[(3R,4S)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-12-oxododecyl]amino]-4,15-dioxopentadecanoyl]amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate has a molecular weight of 1467.97 g/mol, XLogP of 10.49, 67 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[2-[2-[13-ethoxy-7-(6-ethoxy-3-oxohexyl)-7-[[15-[[12-[(3R,4S)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-12-oxododecyl]amino]-4,15-dioxopentadecanoyl]amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 158131918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).