[(2R,13R)-13-acetyloxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-2-yl] acetate

C43H72O10 — CID 10723766

IUPAC[(2R,13R)-13-acetyloxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-2-yl] acetate
SMILESCCCCCCCCCC[C@H](OC(C)=O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@@H](CCCCCCCCCC[C@H](CC3=C[C@H](C)OC3=O)OC(C)=O)OC(C)=O)O2)O1
InChIInChI=1S/C43H72O10/c1-6-7-8-9-10-14-17-20-23-37(50-33(4)45)39-25-27-41(52-39)42-28-26-40(53-42)38(51-34(5)46)24-21-18-15-12-11-13-16-19-22-36(49-32(3)44)30-35-29-31(2)48-43(35)47/h29,31,36-42H,6-28,30H2,1-5H3/t31-,36+,37-,38+,39+,40+,41-,42-/m0/s1
InChIKeyXSROKWVIBRHQHL-GSSHLXOESA-N
MW749.04 g/mol
LogP9.57
Rot. Bonds28

About [(2R,13R)-13-acetyloxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-2-yl] acetate

[(2R,13R)-13-acetyloxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-2-yl] acetate (PubChem CID 10723766) has the molecular formula C43H72O10 and a molecular weight of 749.04 g/mol. Its IUPAC name is [(2R,13R)-13-acetyloxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,13R)-13-acetyloxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-2-yl] acetate
PubChem CID10723766
Molecular FormulaC43H72O10
Molecular Weight749.04 g/mol
Exact Mass748.51
IUPAC Name[(2R,13R)-13-acetyloxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-2-yl] acetate
SMILESCCCCCCCCCC[C@H](OC(C)=O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@@H](CCCCCCCCCC[C@H](CC3=C[C@H](C)OC3=O)OC(C)=O)OC(C)=O)O2)O1
InChIInChI=1S/C43H72O10/c1-6-7-8-9-10-14-17-20-23-37(50-33(4)45)39-25-27-41(52-39)42-28-26-40(53-42)38(51-34(5)46)24-21-18-15-12-11-13-16-19-22-36(49-32(3)44)30-35-29-31(2)48-43(35)47/h29,31,36-42H,6-28,30H2,1-5H3/t31-,36+,37-,38+,39+,40+,41-,42-/m0/s1
InChIKeyXSROKWVIBRHQHL-GSSHLXOESA-N
XLogP9.57
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.04
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,13R)-13-acetyloxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,13R)-13-acetyloxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-2-yl] acetate?
The IUPAC name of [(2R,13R)-13-acetyloxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-2-yl] acetate (CID 10723766) is [(2R,13R)-13-acetyloxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-2-yl] acetate.
What is the SMILES notation for [(2R,13R)-13-acetyloxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-2-yl] acetate?
The canonical SMILES for [(2R,13R)-13-acetyloxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-2-yl] acetate is CCCCCCCCCC[C@H](OC(C)=O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@@H](CCCCCCCCCC[C@H](CC3=C[C@H](C)OC3=O)OC(C)=O)OC(C)=O)O2)O1.
What is the InChIKey of [(2R,13R)-13-acetyloxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-2-yl] acetate?
The InChIKey is XSROKWVIBRHQHL-GSSHLXOESA-N. The full InChI is InChI=1S/C43H72O10/c1-6-7-8-9-10-14-17-20-23-37(50-33(4)45)39-25-27-41(52-39)42-28-26-40(53-42)38(51-34(5)46)24-21-18-15-12-11-13-16-19-22-36(49-32(3)44)30-35-29-31(2)48-43(35)47/h29,31,36-42H,6-28,30H2,1-5H3/t31-,36+,37-,38+,39+,40+,41-,42-/m0/s1.
What are the key properties of [(2R,13R)-13-acetyloxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-2-yl] acetate?
[(2R,13R)-13-acetyloxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-2-yl] acetate has a molecular weight of 749.04 g/mol, XLogP of 9.57, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,13R)-13-acetyloxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-2-yl] acetate is sourced from PubChem (CID 10723766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).