4-[1-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid

C80H127N7O32 — CID 158538404

About 4-[1-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid

4-[1-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 158538404) has the molecular formula C80H127N7O32 and a molecular weight of 1698.91 g/mol. Its IUPAC name is 4-[1-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[1-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid
• PubChem CID: 158538404
• Molecular Formula: C80H127N7O32
• Molecular Weight: 1698.91 g/mol
• Exact Mass: 1697.85
• IUPAC Name: 4-[1-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid
• SMILES: CCC(OC(=O)CCC(=O)O)C(=O)N(CCCNC(=O)CCC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O)CCCN(CCCNC(=O)CCC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O)C(=O)CCC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O
• InChI: InChI=1S/C80H127N7O32/c1-14-62(116-70(105)34-33-69(103)104)77(106)87(38-22-36-82-67(101)31-28-60(98)25-16-19-42-108-79-72(84-51(6)89)48(3)75(114-57(12)95)64(118-79)45-111-54(9)92)40-23-39-86(68(102)32-29-61(99)26-17-20-43-109-80-73(85-52(7)90)49(4)76(115-58(13)96)65(119-80)46-112-55(10)93)37-21-35-81-66(100)30-27-59(97)24-15-18-41-107-78-71(83-50(5)88)47(2)74(113-56(11)94)63(117-78)44-110-53(8)91/h47-49,62-65,71-76,78-80H,14-46H2,1-13H3,(H,81,100)(H,82,101)(H,83,88)(H,84,89)(H,85,90)(H,103,104)/t47-,48-,49-,62?,63?,64?,65?,71?,72?,73?,74-,75-,76-,78-,79-,80-/m1/s1
• InChIKey: GSOMGSZCDKOYSW-XOQZMCDYSA-N
• XLogP: 2.92
• TPSA: 514.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 57
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1698.91
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[1-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid (CID 158538404) is 4-[1-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[1-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[1-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid is CCC(OC(=O)CCC(=O)O)C(=O)N(CCCNC(=O)CCC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O)CCCN(CCCNC(=O)CCC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O)C(=O)CCC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O.

What is the InChIKey of 4-[1-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid?

The InChIKey is GSOMGSZCDKOYSW-XOQZMCDYSA-N. The full InChI is InChI=1S/C80H127N7O32/c1-14-62(116-70(105)34-33-69(103)104)77(106)87(38-22-36-82-67(101)31-28-60(98)25-16-19-42-108-79-72(84-51(6)89)48(3)75(114-57(12)95)64(118-79)45-111-54(9)92)40-23-39-86(68(102)32-29-61(99)26-17-20-43-109-80-73(85-52(7)90)49(4)76(115-58(13)96)65(119-80)46-112-55(10)93)37-21-35-81-66(100)30-27-59(97)24-15-18-41-107-78-71(83-50(5)88)47(2)74(113-56(11)94)63(117-78)44-110-53(8)91/h47-49,62-65,71-76,78-80H,14-46H2,1-13H3,(H,81,100)(H,82,101)(H,83,88)(H,84,89)(H,85,90)(H,103,104)/t47-,48-,49-,62?,63?,64?,65?,71?,72?,73?,74-,75-,76-,78-,79-,80-/m1/s1.

What are the key properties of 4-[1-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid?

4-[1-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 1698.91 g/mol, XLogP of 2.92, 57 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 158538404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).