14-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-14-[[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[3-[3-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoic acid

C87H151N7O25 — CID 158697014

About 14-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-14-[[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[3-[3-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoic acid

14-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-14-[[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[3-[3-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoic acid (PubChem CID 158697014) has the molecular formula C87H151N7O25 and a molecular weight of 1695.19 g/mol. Its IUPAC name is 14-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-14-[[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[3-[3-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoic acid.

Molecular Properties

• Compound Name: 14-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-14-[[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[3-[3-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoic acid
• PubChem CID: 158697014
• Molecular Formula: C87H151N7O25
• Molecular Weight: 1695.19 g/mol
• Exact Mass: 1694.08
• IUPAC Name: 14-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-14-[[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[3-[3-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoic acid
• SMILES: CCC1OC(OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)CCCCCC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)CC(=O)CCCCCCCCCCC(=O)O)C(NC(C)=O)C(C)C1C
• InChI: InChI=1S/C87H151N7O25/c1-13-73-59(2)62(5)81(92-65(8)95)84(117-73)112-48-29-26-37-76(103)88-43-31-45-90-78(105)41-51-110-57-87(53-72(102)36-21-18-16-14-15-17-19-24-39-80(107)108,56-109-50-40-71(101)34-23-20-22-33-70(100)35-25-28-47-113-85-82(93-66(9)96)63(6)60(3)74(118-85)54-115-68(11)98)58-111-52-42-79(106)91-46-32-44-89-77(104)38-27-30-49-114-86-83(94-67(10)97)64(7)61(4)75(119-86)55-116-69(12)99/h59-64,73-75,81-86H,13-58H2,1-12H3,(H,88,103)(H,89,104)(H,90,105)(H,91,106)(H,92,95)(H,93,96)(H,94,97)(H,107,108)
• InChIKey: IHBPAQKNUOBRTF-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 427.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 68
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1695.19
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-14-[[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[3-[3-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoic acid?

The IUPAC name of 14-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-14-[[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[3-[3-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoic acid (CID 158697014) is 14-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-14-[[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[3-[3-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoic acid.

What is the SMILES notation for 14-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-14-[[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[3-[3-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoic acid?

The canonical SMILES for 14-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-14-[[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[3-[3-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoic acid is CCC1OC(OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)CCCCCC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)CC(=O)CCCCCCCCCCC(=O)O)C(NC(C)=O)C(C)C1C.

What is the InChIKey of 14-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-14-[[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[3-[3-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoic acid?

The InChIKey is IHBPAQKNUOBRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H151N7O25/c1-13-73-59(2)62(5)81(92-65(8)95)84(117-73)112-48-29-26-37-76(103)88-43-31-45-90-78(105)41-51-110-57-87(53-72(102)36-21-18-16-14-15-17-19-24-39-80(107)108,56-109-50-40-71(101)34-23-20-22-33-70(100)35-25-28-47-113-85-82(93-66(9)96)63(6)60(3)74(118-85)54-115-68(11)98)58-111-52-42-79(106)91-46-32-44-89-77(104)38-27-30-49-114-86-83(94-67(10)97)64(7)61(4)75(119-86)55-116-69(12)99/h59-64,73-75,81-86H,13-58H2,1-12H3,(H,88,103)(H,89,104)(H,90,105)(H,91,106)(H,92,95)(H,93,96)(H,94,97)(H,107,108).

What are the key properties of 14-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-14-[[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[3-[3-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoic acid?

14-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-14-[[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[3-[3-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoic acid has a molecular weight of 1695.19 g/mol, XLogP of 9.07, 68 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-14-[[3-[3-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[3-[3-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoic acid is sourced from PubChem (CID 158697014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).