[6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[27-[5-(dimethylamino)pentylamino]-5-hydroxy-2-methyl-13,27-dioxoheptacosan-4-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate

C63H110N2O24 — CID 163114982

About [6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[27-[5-(dimethylamino)pentylamino]-5-hydroxy-2-methyl-13,27-dioxoheptacosan-4-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate

[6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[27-[5-(dimethylamino)pentylamino]-5-hydroxy-2-methyl-13,27-dioxoheptacosan-4-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate (PubChem CID 163114982) has the molecular formula C63H110N2O24 and a molecular weight of 1279.56 g/mol. Its IUPAC name is [6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[27-[5-(dimethylamino)pentylamino]-5-hydroxy-2-methyl-13,27-dioxoheptacosan-4-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[27-[5-(dimethylamino)pentylamino]-5-hydroxy-2-methyl-13,27-dioxoheptacosan-4-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate
• PubChem CID: 163114982
• Molecular Formula: C63H110N2O24
• Molecular Weight: 1279.56 g/mol
• Exact Mass: 1278.74
• IUPAC Name: [6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[27-[5-(dimethylamino)pentylamino]-5-hydroxy-2-methyl-13,27-dioxoheptacosan-4-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate
• SMILES: CC(=O)OC1COC(OC2C(OC(CC(C)C)C(O)CCCCCCCC(=O)CCCCCCCCCCCCCC(=O)NCCCCCN(C)C)OCC(O)C2OC2OCC(OC3OCC(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C63H110N2O24/c1-39(2)34-47(45(71)30-24-19-16-18-23-29-44(70)28-22-17-14-12-10-9-11-13-15-20-25-31-51(73)64-32-26-21-27-33-65(7)8)86-62-58(89-61-54(76)52(74)48(36-79-61)82-40(3)66)56(46(72)35-78-62)88-60-55(77)53(75)49(37-80-60)87-63-59(85-43(6)69)57(84-42(5)68)50(38-81-63)83-41(4)67/h39,45-50,52-63,71-72,74-77H,9-38H2,1-8H3,(H,64,73)
• InChIKey: WOWBRIJDSUBENS-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 349.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 43
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.56
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	7
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 [6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[27-[5-(dimethylamino)pentylamino]-5-hydroxy-2-methyl-13,27-dioxoheptacosan-4-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate?

The IUPAC name of [6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[27-[5-(dimethylamino)pentylamino]-5-hydroxy-2-methyl-13,27-dioxoheptacosan-4-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate (CID 163114982) is [6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[27-[5-(dimethylamino)pentylamino]-5-hydroxy-2-methyl-13,27-dioxoheptacosan-4-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate.

What is the SMILES notation for [6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[27-[5-(dimethylamino)pentylamino]-5-hydroxy-2-methyl-13,27-dioxoheptacosan-4-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate?

The canonical SMILES for [6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[27-[5-(dimethylamino)pentylamino]-5-hydroxy-2-methyl-13,27-dioxoheptacosan-4-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate is CC(=O)OC1COC(OC2C(OC(CC(C)C)C(O)CCCCCCCC(=O)CCCCCCCCCCCCCC(=O)NCCCCCN(C)C)OCC(O)C2OC2OCC(OC3OCC(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(O)C2O)C(O)C1O.

What is the InChIKey of [6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[27-[5-(dimethylamino)pentylamino]-5-hydroxy-2-methyl-13,27-dioxoheptacosan-4-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate?

The InChIKey is WOWBRIJDSUBENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H110N2O24/c1-39(2)34-47(45(71)30-24-19-16-18-23-29-44(70)28-22-17-14-12-10-9-11-13-15-20-25-31-51(73)64-32-26-21-27-33-65(7)8)86-62-58(89-61-54(76)52(74)48(36-79-61)82-40(3)66)56(46(72)35-78-62)88-60-55(77)53(75)49(37-80-60)87-63-59(85-43(6)69)57(84-42(5)68)50(38-81-63)83-41(4)67/h39,45-50,52-63,71-72,74-77H,9-38H2,1-8H3,(H,64,73).

What are the key properties of [6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[27-[5-(dimethylamino)pentylamino]-5-hydroxy-2-methyl-13,27-dioxoheptacosan-4-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate?

[6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[27-[5-(dimethylamino)pentylamino]-5-hydroxy-2-methyl-13,27-dioxoheptacosan-4-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate has a molecular weight of 1279.56 g/mol, XLogP of 4.11, 43 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[27-[5-(dimethylamino)pentylamino]-5-hydroxy-2-methyl-13,27-dioxoheptacosan-4-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate is sourced from PubChem (CID 163114982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).