[4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-(methylamino)heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate

C68H124N4O24 — CID 157161160

About [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-(methylamino)heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate

[4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-(methylamino)heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate (PubChem CID 157161160) has the molecular formula C68H124N4O24 and a molecular weight of 1381.74 g/mol. Its IUPAC name is [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-(methylamino)heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate.

Molecular Properties

• Compound Name: [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-(methylamino)heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate
• PubChem CID: 157161160
• Molecular Formula: C68H124N4O24
• Molecular Weight: 1381.74 g/mol
• Exact Mass: 1380.86
• IUPAC Name: [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-(methylamino)heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate
• SMILES: CNC(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)CCCOC(=O)NCCCCCCCC(=O)CCCOC1OC(CO)C(O)C(O)C1C
• InChI: InChI=1S/C68H124N4O24/c1-47-58(81)61(84)51(44-73)94-64(47)90-38-20-27-50(76)26-14-8-5-13-19-37-72-67(87)93-43-25-34-68(69-4,32-23-41-88-56(79)30-15-9-6-11-17-35-70-54(77)28-21-39-91-65-48(2)59(82)62(85)52(45-74)95-65)33-24-42-89-57(80)31-16-10-7-12-18-36-71-55(78)29-22-40-92-66-49(3)60(83)63(86)53(46-75)96-66/h47-49,51-53,58-66,69,73-75,81-86H,5-46H2,1-4H3,(H,70,77)(H,71,78)(H,72,87)
• InChIKey: DNNPJOLYBRHGEP-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 415.68 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 55
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1381.74
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

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-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-(methylamino)heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate?

The IUPAC name of [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-(methylamino)heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate (CID 157161160) is [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-(methylamino)heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate.

What is the SMILES notation for [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-(methylamino)heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate?

The canonical SMILES for [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-(methylamino)heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate is CNC(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)CCCOC(=O)NCCCCCCCC(=O)CCCOC1OC(CO)C(O)C(O)C1C.

What is the InChIKey of [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-(methylamino)heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate?

The InChIKey is DNNPJOLYBRHGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H124N4O24/c1-47-58(81)61(84)51(44-73)94-64(47)90-38-20-27-50(76)26-14-8-5-13-19-37-72-67(87)93-43-25-34-68(69-4,32-23-41-88-56(79)30-15-9-6-11-17-35-70-54(77)28-21-39-91-65-48(2)59(82)62(85)52(45-74)95-65)33-24-42-89-57(80)31-16-10-7-12-18-36-71-55(78)29-22-40-92-66-49(3)60(83)63(86)53(46-75)96-66/h47-49,51-53,58-66,69,73-75,81-86H,5-46H2,1-4H3,(H,70,77)(H,71,78)(H,72,87).

What are the key properties of [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-(methylamino)heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate?

[4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-(methylamino)heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate has a molecular weight of 1381.74 g/mol, XLogP of 3.54, 55 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-7-[[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]-4-(methylamino)heptyl] 8-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]octanoate is sourced from PubChem (CID 157161160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).