[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[18-[[8-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-7-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]methyl]octyl]amino]-18-oxooctadecyl]amino]-6-oxohexyl] acetate

C87H158N8O24 — CID 89060296

About [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[18-[[8-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-7-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]methyl]octyl]amino]-18-oxooctadecyl]amino]-6-oxohexyl] acetate

[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[18-[[8-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-7-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]methyl]octyl]amino]-18-oxooctadecyl]amino]-6-oxohexyl] acetate (PubChem CID 89060296) has the molecular formula C87H158N8O24 and a molecular weight of 1700.25 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[18-[[8-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-7-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]methyl]octyl]amino]-18-oxooctadecyl]amino]-6-oxohexyl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[18-[[8-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-7-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]methyl]octyl]amino]-18-oxooctadecyl]amino]-6-oxohexyl] acetate
• PubChem CID: 89060296
• Molecular Formula: C87H158N8O24
• Molecular Weight: 1700.25 g/mol
• Exact Mass: 1699.14
• IUPAC Name: [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[18-[[8-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-7-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]methyl]octyl]amino]-18-oxooctadecyl]amino]-6-oxohexyl] acetate
• SMILES: CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)NCCCCCCCCCCCCCCCCCC(=O)NCCCCCCC(CN(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CN(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C87H158N8O24/c1-64(96)109-63-70(110-65(2)97)72(111-66(3)98)73(112-67(4)99)74(113-68(5)100)75(102)89-52-42-37-34-32-30-28-26-24-25-27-29-31-33-35-40-50-71(101)88-51-41-38-36-39-49-69(61-94(80(107)118-86(18,19)20)57-45-43-55-92(78(105)116-84(12,13)14)59-47-53-90-76(103)114-82(6,7)8)62-95(81(108)119-87(21,22)23)58-46-44-56-93(79(106)117-85(15,16)17)60-48-54-91-77(104)115-83(9,10)11/h69-70,72-74H,24-63H2,1-23H3,(H,88,101)(H,89,102)(H,90,103)(H,91,104)/t70-,72+,73-,74+/m1/s1
• InChIKey: ASVZZNLZMWNVMM-BJJSPHEVSA-N
• XLogP: 15.66
• TPSA: 384.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 57
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1700.25
LogP ≤ 5	15.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

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 [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[18-[[8-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-7-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]methyl]octyl]amino]-18-oxooctadecyl]amino]-6-oxohexyl] acetate?

The IUPAC name of [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[18-[[8-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-7-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]methyl]octyl]amino]-18-oxooctadecyl]amino]-6-oxohexyl] acetate (CID 89060296) is [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[18-[[8-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-7-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]methyl]octyl]amino]-18-oxooctadecyl]amino]-6-oxohexyl] acetate.

What is the SMILES notation for [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[18-[[8-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-7-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]methyl]octyl]amino]-18-oxooctadecyl]amino]-6-oxohexyl] acetate?

The canonical SMILES for [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[18-[[8-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-7-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]methyl]octyl]amino]-18-oxooctadecyl]amino]-6-oxohexyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)NCCCCCCCCCCCCCCCCCC(=O)NCCCCCCC(CN(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CN(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[18-[[8-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-7-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]methyl]octyl]amino]-18-oxooctadecyl]amino]-6-oxohexyl] acetate?

The InChIKey is ASVZZNLZMWNVMM-BJJSPHEVSA-N. The full InChI is InChI=1S/C87H158N8O24/c1-64(96)109-63-70(110-65(2)97)72(111-66(3)98)73(112-67(4)99)74(113-68(5)100)75(102)89-52-42-37-34-32-30-28-26-24-25-27-29-31-33-35-40-50-71(101)88-51-41-38-36-39-49-69(61-94(80(107)118-86(18,19)20)57-45-43-55-92(78(105)116-84(12,13)14)59-47-53-90-76(103)114-82(6,7)8)62-95(81(108)119-87(21,22)23)58-46-44-56-93(79(106)117-85(15,16)17)60-48-54-91-77(104)115-83(9,10)11/h69-70,72-74H,24-63H2,1-23H3,(H,88,101)(H,89,102)(H,90,103)(H,91,104)/t70-,72+,73-,74+/m1/s1.

What are the key properties of [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[18-[[8-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-7-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]methyl]octyl]amino]-18-oxooctadecyl]amino]-6-oxohexyl] acetate?

[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[18-[[8-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-7-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]methyl]octyl]amino]-18-oxooctadecyl]amino]-6-oxohexyl] acetate has a molecular weight of 1700.25 g/mol, XLogP of 15.66, 57 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[18-[[8-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-7-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]methyl]octyl]amino]-18-oxooctadecyl]amino]-6-oxohexyl] acetate is sourced from PubChem (CID 89060296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).