[6-[4-[6-[[7-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]-4-[3-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-4-[[4-(methylamino)-4-oxobutanoyl]amino]heptoxy]carbonylamino]hexylamino]-4-oxobutoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate

C72H129N11O29 — CID 118047797

About [6-[4-[6-[[7-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]-4-[3-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-4-[[4-(methylamino)-4-oxobutanoyl]amino]heptoxy]carbonylamino]hexylamino]-4-oxobutoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate

[6-[4-[6-[[7-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]-4-[3-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-4-[[4-(methylamino)-4-oxobutanoyl]amino]heptoxy]carbonylamino]hexylamino]-4-oxobutoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate (PubChem CID 118047797) has the molecular formula C72H129N11O29 and a molecular weight of 1612.87 g/mol. Its IUPAC name is [6-[4-[6-[[7-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]-4-[3-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-4-[[4-(methylamino)-4-oxobutanoyl]amino]heptoxy]carbonylamino]hexylamino]-4-oxobutoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [6-[4-[6-[[7-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]-4-[3-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-4-[[4-(methylamino)-4-oxobutanoyl]amino]heptoxy]carbonylamino]hexylamino]-4-oxobutoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate
• PubChem CID: 118047797
• Molecular Formula: C72H129N11O29
• Molecular Weight: 1612.87 g/mol
• Exact Mass: 1611.90
• IUPAC Name: [6-[4-[6-[[7-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]-4-[3-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-4-[[4-(methylamino)-4-oxobutanoyl]amino]heptoxy]carbonylamino]hexylamino]-4-oxobutoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate
• SMILES: CNC(=O)CCC(=O)NC(CCCOC(=O)NCCCCCCNC(=O)CCCOC1OC(COC(C)=O)C(O)C(O)C1N)(CCCOC(=O)NCCCCCCNC(=O)CCCOC1OC(COC(C)=O)C(O)C(O)C1N)CCCOC(=O)NCCCCCCNC(=O)CCCOC1OC(COC(C)=O)C(O)C(O)C1N
• InChI: InChI=1S/C72H129N11O29/c1-46(84)107-43-49-60(92)63(95)57(73)66(110-49)101-37-17-23-53(88)77-31-11-5-8-14-34-80-69(98)104-40-20-28-72(83-56(91)27-26-52(87)76-4,29-21-41-105-70(99)81-35-15-9-6-12-32-78-54(89)24-18-38-102-67-58(74)64(96)61(93)50(111-67)44-108-47(2)85)30-22-42-106-71(100)82-36-16-10-7-13-33-79-55(90)25-19-39-103-68-59(75)65(97)62(94)51(112-68)45-109-48(3)86/h49-51,57-68,92-97H,5-45,73-75H2,1-4H3,(H,76,87)(H,77,88)(H,78,89)(H,79,90)(H,80,98)(H,81,99)(H,82,100)(H,83,91)
• InChIKey: DNWLMKJSVWFWLT-UHFFFAOYSA-N
• XLogP: -1.68
• TPSA: 594.21 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 32
• Rotatable Bonds: 58
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1612.87
LogP ≤ 5	-1.68
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	32

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 [6-[4-[6-[[7-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]-4-[3-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-4-[[4-(methylamino)-4-oxobutanoyl]amino]heptoxy]carbonylamino]hexylamino]-4-oxobutoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [6-[4-[6-[[7-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]-4-[3-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-4-[[4-(methylamino)-4-oxobutanoyl]amino]heptoxy]carbonylamino]hexylamino]-4-oxobutoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate (CID 118047797) is [6-[4-[6-[[7-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]-4-[3-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-4-[[4-(methylamino)-4-oxobutanoyl]amino]heptoxy]carbonylamino]hexylamino]-4-oxobutoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [6-[4-[6-[[7-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]-4-[3-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-4-[[4-(methylamino)-4-oxobutanoyl]amino]heptoxy]carbonylamino]hexylamino]-4-oxobutoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [6-[4-[6-[[7-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]-4-[3-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-4-[[4-(methylamino)-4-oxobutanoyl]amino]heptoxy]carbonylamino]hexylamino]-4-oxobutoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate is CNC(=O)CCC(=O)NC(CCCOC(=O)NCCCCCCNC(=O)CCCOC1OC(COC(C)=O)C(O)C(O)C1N)(CCCOC(=O)NCCCCCCNC(=O)CCCOC1OC(COC(C)=O)C(O)C(O)C1N)CCCOC(=O)NCCCCCCNC(=O)CCCOC1OC(COC(C)=O)C(O)C(O)C1N.

What is the InChIKey of [6-[4-[6-[[7-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]-4-[3-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-4-[[4-(methylamino)-4-oxobutanoyl]amino]heptoxy]carbonylamino]hexylamino]-4-oxobutoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate?

The InChIKey is DNWLMKJSVWFWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H129N11O29/c1-46(84)107-43-49-60(92)63(95)57(73)66(110-49)101-37-17-23-53(88)77-31-11-5-8-14-34-80-69(98)104-40-20-28-72(83-56(91)27-26-52(87)76-4,29-21-41-105-70(99)81-35-15-9-6-12-32-78-54(89)24-18-38-102-67-58(74)64(96)61(93)50(111-67)44-108-47(2)85)30-22-42-106-71(100)82-36-16-10-7-13-33-79-55(90)25-19-39-103-68-59(75)65(97)62(94)51(112-68)45-109-48(3)86/h49-51,57-68,92-97H,5-45,73-75H2,1-4H3,(H,76,87)(H,77,88)(H,78,89)(H,79,90)(H,80,98)(H,81,99)(H,82,100)(H,83,91).

What are the key properties of [6-[4-[6-[[7-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]-4-[3-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-4-[[4-(methylamino)-4-oxobutanoyl]amino]heptoxy]carbonylamino]hexylamino]-4-oxobutoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate?

[6-[4-[6-[[7-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]-4-[3-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-4-[[4-(methylamino)-4-oxobutanoyl]amino]heptoxy]carbonylamino]hexylamino]-4-oxobutoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate has a molecular weight of 1612.87 g/mol, XLogP of -1.68, 58 rotatable bonds, 17 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[6-[[7-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]-4-[3-[6-[4-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-4-[[4-(methylamino)-4-oxobutanoyl]amino]heptoxy]carbonylamino]hexylamino]-4-oxobutoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 118047797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).