5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]propanoylamino]propyl]pentanamide;15-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-propoxypentadecane-3,9-dione

C65H118N2O24 — CID 167593831

About 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]propanoylamino]propyl]pentanamide;15-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-propoxypentadecane-3,9-dione

5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]propanoylamino]propyl]pentanamide;15-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-propoxypentadecane-3,9-dione (PubChem CID 167593831) has the molecular formula C65H118N2O24 and a molecular weight of 1311.65 g/mol. Its IUPAC name is 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]propanoylamino]propyl]pentanamide;15-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-propoxypentadecane-3,9-dione.

Molecular Properties

• Compound Name: 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]propanoylamino]propyl]pentanamide;15-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-propoxypentadecane-3,9-dione
• PubChem CID: 167593831
• Molecular Formula: C65H118N2O24
• Molecular Weight: 1311.65 g/mol
• Exact Mass: 1310.81
• IUPAC Name: 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]propanoylamino]propyl]pentanamide;15-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-propoxypentadecane-3,9-dione
• SMILES: CC1C(OCCCCC(=O)CCCCCC(=O)CCOCCOCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)OC(CO)C(O)C1O.CCCOCCC(=O)CCCCCC(=O)CCCCCCOC1OC(CO)C(O)C(O)C1C
• InChI: InChI=1S/C40H72N2O16.C25H46O8/c1-27-35(49)37(51)31(25-43)57-39(27)55-19-8-6-13-29(45)11-4-3-5-12-30(46)15-21-53-23-24-54-22-16-34(48)42-18-10-17-41-33(47)14-7-9-20-56-40-28(2)36(50)38(52)32(26-44)58-40;1-3-15-31-17-14-21(28)13-9-6-8-12-20(27)11-7-4-5-10-16-32-25-19(2)23(29)24(30)22(18-26)33-25/h27-28,31-32,35-40,43-44,49-52H,3-26H2,1-2H3,(H,41,47)(H,42,48);19,22-26,29-30H,3-18H2,1-2H3
• InChIKey: ITWHBOXUDKCTMN-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 391.62 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 53
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.65
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	11
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 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]propanoylamino]propyl]pentanamide;15-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-propoxypentadecane-3,9-dione?

The IUPAC name of 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]propanoylamino]propyl]pentanamide;15-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-propoxypentadecane-3,9-dione (CID 167593831) is 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]propanoylamino]propyl]pentanamide;15-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-propoxypentadecane-3,9-dione.

What is the SMILES notation for 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]propanoylamino]propyl]pentanamide;15-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-propoxypentadecane-3,9-dione?

The canonical SMILES for 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]propanoylamino]propyl]pentanamide;15-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-propoxypentadecane-3,9-dione is CC1C(OCCCCC(=O)CCCCCC(=O)CCOCCOCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)OC(CO)C(O)C1O.CCCOCCC(=O)CCCCCC(=O)CCCCCCOC1OC(CO)C(O)C(O)C1C.

What is the InChIKey of 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]propanoylamino]propyl]pentanamide;15-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-propoxypentadecane-3,9-dione?

The InChIKey is ITWHBOXUDKCTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72N2O16.C25H46O8/c1-27-35(49)37(51)31(25-43)57-39(27)55-19-8-6-13-29(45)11-4-3-5-12-30(46)15-21-53-23-24-54-22-16-34(48)42-18-10-17-41-33(47)14-7-9-20-56-40-28(2)36(50)38(52)32(26-44)58-40;1-3-15-31-17-14-21(28)13-9-6-8-12-20(27)11-7-4-5-10-16-32-25-19(2)23(29)24(30)22(18-26)33-25/h27-28,31-32,35-40,43-44,49-52H,3-26H2,1-2H3,(H,41,47)(H,42,48);19,22-26,29-30H,3-18H2,1-2H3.

What are the key properties of 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]propanoylamino]propyl]pentanamide;15-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-propoxypentadecane-3,9-dione?

5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]propanoylamino]propyl]pentanamide;15-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-propoxypentadecane-3,9-dione has a molecular weight of 1311.65 g/mol, XLogP of 2.97, 53 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]propanoylamino]propyl]pentanamide;15-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-propoxypentadecane-3,9-dione is sourced from PubChem (CID 167593831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).