6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid

C56H91N9O33 — CID 168511074

About 6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid

6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid (PubChem CID 168511074) has the molecular formula C56H91N9O33 and a molecular weight of 1418.37 g/mol. Its IUPAC name is 6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid
• PubChem CID: 168511074
• Molecular Formula: C56H91N9O33
• Molecular Weight: 1418.37 g/mol
• Exact Mass: 1417.57
• IUPAC Name: 6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid
• SMILES: CC(=O)NC1C(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(O)C(NC(C)=O)C4OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCC(N)C(=O)O)C(=O)NC(C)C(=O)O)C(=O)O)C(NC(C)=O)C3O)C(NC(C)=O)C2OC(C)C(=O)O)OC(CO)C(O)C1O
• InChI: InChI=1S/C56H91N9O33/c1-18(46(78)65-28(52(87)88)12-13-33(74)64-27(11-9-10-26(57)51(85)86)48(80)59-19(2)49(81)82)58-47(79)20(3)90-44-36(62-24(7)72)53(89)92-31(16-68)42(44)97-55-35(61-23(6)71)40(77)41(30(15-67)94-55)96-56-37(63-25(8)73)45(91-21(4)50(83)84)43(32(17-69)95-56)98-54-34(60-22(5)70)39(76)38(75)29(14-66)93-54/h18-21,26-32,34-45,53-56,66-69,75-77,89H,9-17,57H2,1-8H3,(H,58,79)(H,59,80)(H,60,70)(H,61,71)(H,62,72)(H,63,73)(H,64,74)(H,65,78)(H,81,82)(H,83,84)(H,85,86)(H,87,88)
• InChIKey: QPSSTLPDXDBEHK-UHFFFAOYSA-N
• XLogP: -10.75
• TPSA: 652.93 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 30
• Rotatable Bonds: 36
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1418.37
LogP ≤ 5	-10.75
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid?

The IUPAC name of 6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid (CID 168511074) is 6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid.

What is the SMILES notation for 6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid?

The canonical SMILES for 6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid is CC(=O)NC1C(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(O)C(NC(C)=O)C4OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCC(N)C(=O)O)C(=O)NC(C)C(=O)O)C(=O)O)C(NC(C)=O)C3O)C(NC(C)=O)C2OC(C)C(=O)O)OC(CO)C(O)C1O.

What is the InChIKey of 6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid?

The InChIKey is QPSSTLPDXDBEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H91N9O33/c1-18(46(78)65-28(52(87)88)12-13-33(74)64-27(11-9-10-26(57)51(85)86)48(80)59-19(2)49(81)82)58-47(79)20(3)90-44-36(62-24(7)72)53(89)92-31(16-68)42(44)97-55-35(61-23(6)71)40(77)41(30(15-67)94-55)96-56-37(63-25(8)73)45(91-21(4)50(83)84)43(32(17-69)95-56)98-54-34(60-22(5)70)39(76)38(75)29(14-66)93-54/h18-21,26-32,34-45,53-56,66-69,75-77,89H,9-17,57H2,1-8H3,(H,58,79)(H,59,80)(H,60,70)(H,61,71)(H,62,72)(H,63,73)(H,64,74)(H,65,78)(H,81,82)(H,83,84)(H,85,86)(H,87,88).

What are the key properties of 6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid?

6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid has a molecular weight of 1418.37 g/mol, XLogP of -10.75, 36 rotatable bonds, 21 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(1-carboxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-4-carboxybutanoyl]amino]-2-amino-7-(1-carboxyethylamino)-7-oxoheptanoic acid is sourced from PubChem (CID 168511074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).