N-[1-[14-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-9,9-dimethyl-3,10-dioxotetradecoxy]-2-[[3-[[10-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-5,5-dimethyl-6-oxodecyl]amino]-3-oxopropoxy]methyl]-3-[7-[[7-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-2-methyl-3-oxoheptan-2-yl]amino]-3-oxoheptoxy]propan-2-yl]octanamide

C91H164N6O28 — CID 159249620

About N-[1-[14-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-9,9-dimethyl-3,10-dioxotetradecoxy]-2-[[3-[[10-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-5,5-dimethyl-6-oxodecyl]amino]-3-oxopropoxy]methyl]-3-[7-[[7-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-2-methyl-3-oxoheptan-2-yl]amino]-3-oxoheptoxy]propan-2-yl]octanamide

N-[1-[14-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-9,9-dimethyl-3,10-dioxotetradecoxy]-2-[[3-[[10-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-5,5-dimethyl-6-oxodecyl]amino]-3-oxopropoxy]methyl]-3-[7-[[7-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-2-methyl-3-oxoheptan-2-yl]amino]-3-oxoheptoxy]propan-2-yl]octanamide (PubChem CID 159249620) has the molecular formula C91H164N6O28 and a molecular weight of 1790.33 g/mol. Its IUPAC name is N-[1-[14-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-9,9-dimethyl-3,10-dioxotetradecoxy]-2-[[3-[[10-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-5,5-dimethyl-6-oxodecyl]amino]-3-oxopropoxy]methyl]-3-[7-[[7-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-2-methyl-3-oxoheptan-2-yl]amino]-3-oxoheptoxy]propan-2-yl]octanamide.

Molecular Properties

• Compound Name: N-[1-[14-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-9,9-dimethyl-3,10-dioxotetradecoxy]-2-[[3-[[10-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-5,5-dimethyl-6-oxodecyl]amino]-3-oxopropoxy]methyl]-3-[7-[[7-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-2-methyl-3-oxoheptan-2-yl]amino]-3-oxoheptoxy]propan-2-yl]octanamide
• PubChem CID: 159249620
• Molecular Formula: C91H164N6O28
• Molecular Weight: 1790.33 g/mol
• Exact Mass: 1789.16
• IUPAC Name: N-[1-[14-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-9,9-dimethyl-3,10-dioxotetradecoxy]-2-[[3-[[10-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-5,5-dimethyl-6-oxodecyl]amino]-3-oxopropoxy]methyl]-3-[7-[[7-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-2-methyl-3-oxoheptan-2-yl]amino]-3-oxoheptoxy]propan-2-yl]octanamide
• SMILES: CCCCCCCC(=O)NC(COCCC(=O)CCCCCC(C)(C)C(=O)CCCCOC(C)(C)[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)(COCCC(=O)CCCCNC(C)(C)C(=O)CCCCOC(C)(C)[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)COCCC(=O)NCCCCC(C)(C)C(=O)CCCCOC(C)(C)[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O
• InChI: InChI=1S/C91H164N6O28/c1-17-18-19-20-23-40-72(110)97-91(57-117-51-41-63(104)35-22-21-28-44-85(5,6)68(106)37-25-32-48-120-88(11,12)82-73(94-60(2)101)79(114)76(111)65(54-98)123-82,58-118-52-42-64(105)36-24-30-47-93-87(9,10)70(108)39-27-34-50-122-90(15,16)84-75(96-62(4)103)81(116)78(113)67(56-100)125-84)59-119-53-43-71(109)92-46-31-29-45-86(7,8)69(107)38-26-33-49-121-89(13,14)83-74(95-61(3)102)80(115)77(112)66(55-99)124-83/h65-67,73-84,93,98-100,111-116H,17-59H2,1-16H3,(H,92,109)(H,94,101)(H,95,102)(H,96,103)(H,97,110)/t65?,66?,67?,73?,74?,75?,76-,77-,78-,79+,80+,81+,82+,83+,84+,91?/m0/s1
• InChIKey: MEMBLAGFYQOKFS-DDGCBBKVSA-N
• XLogP: 4.95
• TPSA: 508.02 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 29
• Rotatable Bonds: 69
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1790.33
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[14-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-9,9-dimethyl-3,10-dioxotetradecoxy]-2-[[3-[[10-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-5,5-dimethyl-6-oxodecyl]amino]-3-oxopropoxy]methyl]-3-[7-[[7-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-2-methyl-3-oxoheptan-2-yl]amino]-3-oxoheptoxy]propan-2-yl]octanamide?

The IUPAC name of N-[1-[14-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-9,9-dimethyl-3,10-dioxotetradecoxy]-2-[[3-[[10-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-5,5-dimethyl-6-oxodecyl]amino]-3-oxopropoxy]methyl]-3-[7-[[7-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-2-methyl-3-oxoheptan-2-yl]amino]-3-oxoheptoxy]propan-2-yl]octanamide (CID 159249620) is N-[1-[14-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-9,9-dimethyl-3,10-dioxotetradecoxy]-2-[[3-[[10-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-5,5-dimethyl-6-oxodecyl]amino]-3-oxopropoxy]methyl]-3-[7-[[7-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-2-methyl-3-oxoheptan-2-yl]amino]-3-oxoheptoxy]propan-2-yl]octanamide.

What is the SMILES notation for N-[1-[14-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-9,9-dimethyl-3,10-dioxotetradecoxy]-2-[[3-[[10-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-5,5-dimethyl-6-oxodecyl]amino]-3-oxopropoxy]methyl]-3-[7-[[7-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-2-methyl-3-oxoheptan-2-yl]amino]-3-oxoheptoxy]propan-2-yl]octanamide?

The canonical SMILES for N-[1-[14-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-9,9-dimethyl-3,10-dioxotetradecoxy]-2-[[3-[[10-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-5,5-dimethyl-6-oxodecyl]amino]-3-oxopropoxy]methyl]-3-[7-[[7-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-2-methyl-3-oxoheptan-2-yl]amino]-3-oxoheptoxy]propan-2-yl]octanamide is CCCCCCCC(=O)NC(COCCC(=O)CCCCCC(C)(C)C(=O)CCCCOC(C)(C)[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)(COCCC(=O)CCCCNC(C)(C)C(=O)CCCCOC(C)(C)[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)COCCC(=O)NCCCCC(C)(C)C(=O)CCCCOC(C)(C)[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O.

What is the InChIKey of N-[1-[14-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-9,9-dimethyl-3,10-dioxotetradecoxy]-2-[[3-[[10-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-5,5-dimethyl-6-oxodecyl]amino]-3-oxopropoxy]methyl]-3-[7-[[7-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-2-methyl-3-oxoheptan-2-yl]amino]-3-oxoheptoxy]propan-2-yl]octanamide?

The InChIKey is MEMBLAGFYQOKFS-DDGCBBKVSA-N. The full InChI is InChI=1S/C91H164N6O28/c1-17-18-19-20-23-40-72(110)97-91(57-117-51-41-63(104)35-22-21-28-44-85(5,6)68(106)37-25-32-48-120-88(11,12)82-73(94-60(2)101)79(114)76(111)65(54-98)123-82,58-118-52-42-64(105)36-24-30-47-93-87(9,10)70(108)39-27-34-50-122-90(15,16)84-75(96-62(4)103)81(116)78(113)67(56-100)125-84)59-119-53-43-71(109)92-46-31-29-45-86(7,8)69(107)38-26-33-49-121-89(13,14)83-74(95-61(3)102)80(115)77(112)66(55-99)124-83/h65-67,73-84,93,98-100,111-116H,17-59H2,1-16H3,(H,92,109)(H,94,101)(H,95,102)(H,96,103)(H,97,110)/t65?,66?,67?,73?,74?,75?,76-,77-,78-,79+,80+,81+,82+,83+,84+,91?/m0/s1.

What are the key properties of N-[1-[14-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-9,9-dimethyl-3,10-dioxotetradecoxy]-2-[[3-[[10-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-5,5-dimethyl-6-oxodecyl]amino]-3-oxopropoxy]methyl]-3-[7-[[7-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-2-methyl-3-oxoheptan-2-yl]amino]-3-oxoheptoxy]propan-2-yl]octanamide?

N-[1-[14-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-9,9-dimethyl-3,10-dioxotetradecoxy]-2-[[3-[[10-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-5,5-dimethyl-6-oxodecyl]amino]-3-oxopropoxy]methyl]-3-[7-[[7-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-2-methyl-3-oxoheptan-2-yl]amino]-3-oxoheptoxy]propan-2-yl]octanamide has a molecular weight of 1790.33 g/mol, XLogP of 4.95, 69 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[14-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-9,9-dimethyl-3,10-dioxotetradecoxy]-2-[[3-[[10-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-5,5-dimethyl-6-oxodecyl]amino]-3-oxopropoxy]methyl]-3-[7-[[7-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]-2-methyl-3-oxoheptan-2-yl]amino]-3-oxoheptoxy]propan-2-yl]octanamide is sourced from PubChem (CID 159249620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).