[(1R,6S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] acetate

C43H72O10 — CID 10372891

IUPAC[(1R,6S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] acetate
SMILESCCCCCCCCCC[C@@H](OC(C)=O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCC[C@H](CCCCCCCC3=C[C@H](C)OC3=O)OC(C)=O)OC(C)=O)O2)O1
InChIInChI=1S/C43H72O10/c1-6-7-8-9-10-11-15-18-24-37(50-33(4)45)39-26-28-41(52-39)42-29-27-40(53-42)38(51-34(5)46)25-20-19-23-36(49-32(3)44)22-17-14-12-13-16-21-35-30-31(2)48-43(35)47/h30-31,36-42H,6-29H2,1-5H3/t31-,36-,37+,38+,39+,40+,41+,42+/m0/s1
InChIKeyZUSSHPBAJHFDSB-RGSCHGCTSA-N
MW749.04 g/mol
LogP9.57
Rot. Bonds28

About [(1R,6S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] acetate

[(1R,6S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] acetate (PubChem CID 10372891) has the molecular formula C43H72O10 and a molecular weight of 749.04 g/mol. Its IUPAC name is [(1R,6S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] acetate.

Molecular Properties

Compound Name[(1R,6S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] acetate
PubChem CID10372891
Molecular FormulaC43H72O10
Molecular Weight749.04 g/mol
Exact Mass748.51
IUPAC Name[(1R,6S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] acetate
SMILESCCCCCCCCCC[C@@H](OC(C)=O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCC[C@H](CCCCCCCC3=C[C@H](C)OC3=O)OC(C)=O)OC(C)=O)O2)O1
InChIInChI=1S/C43H72O10/c1-6-7-8-9-10-11-15-18-24-37(50-33(4)45)39-26-28-41(52-39)42-29-27-40(53-42)38(51-34(5)46)25-20-19-23-36(49-32(3)44)22-17-14-12-13-16-21-35-30-31(2)48-43(35)47/h30-31,36-42H,6-29H2,1-5H3/t31-,36-,37+,38+,39+,40+,41+,42+/m0/s1
InChIKeyZUSSHPBAJHFDSB-RGSCHGCTSA-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 [(1R,6S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

1-[5-[1-acetyloxy-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl]oxolan-2-yl]tridecyl acetate
CID 163063085
[(1R)-1-[(2R,5S)-5-[(1S)-1-acetyloxy-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecyl]oxolan-2-yl]tridecyl] acetate
CID 71615173
(2S)-4-[(13R)-13-hydroxy-13-[(2S,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 154496465
(2S)-4-[(10R)-10-hydroxy-10-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]decyl]-2-methyl-2H-furan-5-one
CID 171120673
(2S)-4-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
CID 10962901
[(1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-11-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11766518
(2S)-2-methyl-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5R,6S)-5-trimethylsilyl-1,6-bis(trimethylsilyloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-13-trimethylsilyloxytridecyl]-2H-furan-5-one
CID 10605781
(2R)-4-[(13R)-13-[(2S,5S)-5-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxydodecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one
CID 162990660
(2S)-4-[(2R,9R)-2,9-bis(trimethylsilyloxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-trimethylsilyloxypentadecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
CID 11803635
(2S)-4-[(13S,15R)-13,15-bis(trimethylsilyloxy)-15-[(2R,5R)-5-[(1S)-1-trimethylsilyloxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one
CID 10605478
(2S)-4-[(11R)-11-[(2R,5S)-5-[(2S,5S)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-2-methyl-2H-furan-5-one
CID 44559091
(2S)-4-[(13R)-8-amino-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 11671574

Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] acetate?
The IUPAC name of [(1R,6S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] acetate (CID 10372891) is [(1R,6S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] acetate.
What is the SMILES notation for [(1R,6S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] acetate?
The canonical SMILES for [(1R,6S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] acetate is CCCCCCCCCC[C@@H](OC(C)=O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCC[C@H](CCCCCCCC3=C[C@H](C)OC3=O)OC(C)=O)OC(C)=O)O2)O1.
What is the InChIKey of [(1R,6S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] acetate?
The InChIKey is ZUSSHPBAJHFDSB-RGSCHGCTSA-N. The full InChI is InChI=1S/C43H72O10/c1-6-7-8-9-10-11-15-18-24-37(50-33(4)45)39-26-28-41(52-39)42-29-27-40(53-42)38(51-34(5)46)25-20-19-23-36(49-32(3)44)22-17-14-12-13-16-21-35-30-31(2)48-43(35)47/h30-31,36-42H,6-29H2,1-5H3/t31-,36-,37+,38+,39+,40+,41+,42+/m0/s1.
What are the key properties of [(1R,6S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] acetate?
[(1R,6S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-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 [(1R,6S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] acetate is sourced from PubChem (CID 10372891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).