[4-acetyloxy-6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[28-[5-(dimethylamino)pentylamino]-6-hydroxy-14,28-dioxooctacosan-5-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate

C65H112N2O25 — CID 163110300

IUPAC[4-acetyloxy-6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[28-[5-(dimethylamino)pentylamino]-6-hydroxy-14,28-dioxooctacosan-5-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate
SMILESCCCCC(OC1OCC(O)C(OC2OCC(OC3OCC(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(O)C2O)C1OC1OCC(OC(C)=O)C(OC(C)=O)C1O)C(O)CCCCCCCC(=O)CCCCCCCCCCCCCC(=O)NCCCCCN(C)C
InChIInChI=1S/C65H112N2O25/c1-9-10-33-49(47(74)32-26-21-18-20-25-31-46(73)30-24-19-16-14-12-11-13-15-17-22-27-34-53(76)66-35-28-23-29-36-67(7)8)89-64-60(92-63-56(79)58(86-43(4)70)51(39-82-63)84-41(2)68)57(48(75)37-80-64)91-62-55(78)54(77)50(38-81-62)90-65-61(88-45(6)72)59(87-44(5)71)52(40-83-65)85-42(3)69/h47-52,54-65,74-75,77-79H,9-40H2,1-8H3,(H,66,76)
InChIKeyJXJQSKVIGNVPLR-UHFFFAOYSA-N
MW1321.60 g/mol
LogP4.82
Rot. Bonds45

About [4-acetyloxy-6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[28-[5-(dimethylamino)pentylamino]-6-hydroxy-14,28-dioxooctacosan-5-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate

[4-acetyloxy-6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[28-[5-(dimethylamino)pentylamino]-6-hydroxy-14,28-dioxooctacosan-5-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate (PubChem CID 163110300) has the molecular formula C65H112N2O25 and a molecular weight of 1321.60 g/mol. Its IUPAC name is [4-acetyloxy-6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[28-[5-(dimethylamino)pentylamino]-6-hydroxy-14,28-dioxooctacosan-5-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[28-[5-(dimethylamino)pentylamino]-6-hydroxy-14,28-dioxooctacosan-5-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate
PubChem CID163110300
Molecular FormulaC65H112N2O25
Molecular Weight1321.60 g/mol
Exact Mass1320.76
IUPAC Name[4-acetyloxy-6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[28-[5-(dimethylamino)pentylamino]-6-hydroxy-14,28-dioxooctacosan-5-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate
SMILESCCCCC(OC1OCC(O)C(OC2OCC(OC3OCC(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(O)C2O)C1OC1OCC(OC(C)=O)C(OC(C)=O)C1O)C(O)CCCCCCCC(=O)CCCCCCCCCCCCCC(=O)NCCCCCN(C)C
InChIInChI=1S/C65H112N2O25/c1-9-10-33-49(47(74)32-26-21-18-20-25-31-46(73)30-24-19-16-14-12-11-13-15-17-22-27-34-53(76)66-35-28-23-29-36-67(7)8)89-64-60(92-63-56(79)58(86-43(4)70)51(39-82-63)84-41(2)68)57(48(75)37-80-64)91-62-55(78)54(77)50(38-81-62)90-65-61(88-45(6)72)59(87-44(5)71)52(40-83-65)85-42(3)69/h47-52,54-65,74-75,77-79H,9-40H2,1-8H3,(H,66,76)
InChIKeyJXJQSKVIGNVPLR-UHFFFAOYSA-N
XLogP4.82
TPSA355.90 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds45
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001321.60
LogP ≤ 54.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-acetyloxy-6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[28-[5-(dimethylamino)pentylamino]-6-hydroxy-14,28-dioxooctacosan-5-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[28-[5-(dimethylamino)pentylamino]-6-hydroxy-14,28-dioxooctacosan-5-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate?
The IUPAC name of [4-acetyloxy-6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[28-[5-(dimethylamino)pentylamino]-6-hydroxy-14,28-dioxooctacosan-5-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate (CID 163110300) is [4-acetyloxy-6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[28-[5-(dimethylamino)pentylamino]-6-hydroxy-14,28-dioxooctacosan-5-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate.
What is the SMILES notation for [4-acetyloxy-6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[28-[5-(dimethylamino)pentylamino]-6-hydroxy-14,28-dioxooctacosan-5-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate?
The canonical SMILES for [4-acetyloxy-6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[28-[5-(dimethylamino)pentylamino]-6-hydroxy-14,28-dioxooctacosan-5-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate is CCCCC(OC1OCC(O)C(OC2OCC(OC3OCC(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(O)C2O)C1OC1OCC(OC(C)=O)C(OC(C)=O)C1O)C(O)CCCCCCCC(=O)CCCCCCCCCCCCCC(=O)NCCCCCN(C)C.
What is the InChIKey of [4-acetyloxy-6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[28-[5-(dimethylamino)pentylamino]-6-hydroxy-14,28-dioxooctacosan-5-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate?
The InChIKey is JXJQSKVIGNVPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H112N2O25/c1-9-10-33-49(47(74)32-26-21-18-20-25-31-46(73)30-24-19-16-14-12-11-13-15-17-22-27-34-53(76)66-35-28-23-29-36-67(7)8)89-64-60(92-63-56(79)58(86-43(4)70)51(39-82-63)84-41(2)68)57(48(75)37-80-64)91-62-55(78)54(77)50(38-81-62)90-65-61(88-45(6)72)59(87-44(5)71)52(40-83-65)85-42(3)69/h47-52,54-65,74-75,77-79H,9-40H2,1-8H3,(H,66,76).
What are the key properties of [4-acetyloxy-6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[28-[5-(dimethylamino)pentylamino]-6-hydroxy-14,28-dioxooctacosan-5-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate?
[4-acetyloxy-6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[28-[5-(dimethylamino)pentylamino]-6-hydroxy-14,28-dioxooctacosan-5-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate has a molecular weight of 1321.60 g/mol, XLogP of 4.82, 45 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[28-[5-(dimethylamino)pentylamino]-6-hydroxy-14,28-dioxooctacosan-5-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate is sourced from PubChem (CID 163110300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).