4-[1-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[11-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-5-oxoundecyl]amino]propyl-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid

C78H128N6O29 — CID 159545158

About 4-[1-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[11-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-5-oxoundecyl]amino]propyl-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid

4-[1-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[11-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-5-oxoundecyl]amino]propyl-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 159545158) has the molecular formula C78H128N6O29 and a molecular weight of 1613.89 g/mol. Its IUPAC name is 4-[1-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[11-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-5-oxoundecyl]amino]propyl-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[1-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[11-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-5-oxoundecyl]amino]propyl-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid
• PubChem CID: 159545158
• Molecular Formula: C78H128N6O29
• Molecular Weight: 1613.89 g/mol
• Exact Mass: 1612.87
• IUPAC Name: 4-[1-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[11-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-5-oxoundecyl]amino]propyl-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid
• SMILES: CCC(OC(=O)CCC(=O)O)C(=O)N(CCCNC(=O)CCCCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O)CCCN(CCCCC(=O)CCCCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O)C(=O)CCCCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O
• InChI: InChI=1S/C78H128N6O29/c1-14-61(110-68(99)36-35-67(97)98)75(100)84(39-29-37-79-65(95)33-22-16-19-27-43-102-77-70(81-52(6)86)49(3)73(108-58(12)92)63(112-77)46-105-55(9)89)41-30-40-83(66(96)34-23-17-20-28-44-103-78-71(82-53(7)87)50(4)74(109-59(13)93)64(113-78)47-106-56(10)90)38-25-24-32-60(94)31-21-15-18-26-42-101-76-69(80-51(5)85)48(2)72(107-57(11)91)62(111-76)45-104-54(8)88/h48-50,61-64,69-74,76-78H,14-47H2,1-13H3,(H,79,95)(H,80,85)(H,81,86)(H,82,87)(H,97,98)/t48-,49-,50-,61?,62?,63?,64?,69?,70?,71?,72-,73-,74-,76-,77-,78-/m1/s1
• InChIKey: BHMWQUCBTNZBAI-PAGIMWGESA-N
• XLogP: 5.45
• TPSA: 450.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 55
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1613.89
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

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-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[11-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-5-oxoundecyl]amino]propyl-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[1-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[11-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-5-oxoundecyl]amino]propyl-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid (CID 159545158) is 4-[1-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[11-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-5-oxoundecyl]amino]propyl-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[1-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[11-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-5-oxoundecyl]amino]propyl-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[1-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[11-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-5-oxoundecyl]amino]propyl-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid is CCC(OC(=O)CCC(=O)O)C(=O)N(CCCNC(=O)CCCCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O)CCCN(CCCCC(=O)CCCCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O)C(=O)CCCCCCO[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-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[11-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-5-oxoundecyl]amino]propyl-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid?

The InChIKey is BHMWQUCBTNZBAI-PAGIMWGESA-N. The full InChI is InChI=1S/C78H128N6O29/c1-14-61(110-68(99)36-35-67(97)98)75(100)84(39-29-37-79-65(95)33-22-16-19-27-43-102-77-70(81-52(6)86)49(3)73(108-58(12)92)63(112-77)46-105-55(9)89)41-30-40-83(66(96)34-23-17-20-28-44-103-78-71(82-53(7)87)50(4)74(109-59(13)93)64(113-78)47-106-56(10)90)38-25-24-32-60(94)31-21-15-18-26-42-101-76-69(80-51(5)85)48(2)72(107-57(11)91)62(111-76)45-104-54(8)88/h48-50,61-64,69-74,76-78H,14-47H2,1-13H3,(H,79,95)(H,80,85)(H,81,86)(H,82,87)(H,97,98)/t48-,49-,50-,61?,62?,63?,64?,69?,70?,71?,72-,73-,74-,76-,77-,78-/m1/s1.

What are the key properties of 4-[1-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[11-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-5-oxoundecyl]amino]propyl-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid?

4-[1-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[11-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-5-oxoundecyl]amino]propyl-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 1613.89 g/mol, XLogP of 5.45, 55 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[11-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-5-oxoundecyl]amino]propyl-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 159545158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).