[(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-11-[(2R,4S)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]undecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate

C41H70O9 — CID 44575948

IUPAC[(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-11-[(2R,4S)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]undecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate
SMILESCCCCCCCCCC[C@H](OC(C)=O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCC[C@@H]3C[C@@H](CC(C)=O)C(=O)O3)OC(C)=O)O2)O1
InChIInChI=1S/C41H70O9/c1-5-6-7-8-9-13-16-19-22-35(46-31(3)43)37-24-26-39(49-37)40-27-25-38(50-40)36(47-32(4)44)23-20-17-14-11-10-12-15-18-21-34-29-33(28-30(2)42)41(45)48-34/h33-40H,5-29H2,1-4H3/t33-,34-,35+,36-,37-,38-,39-,40-/m1/s1
InChIKeyVAFJUECWFWHTBT-GVFSPJTFSA-N
MW707.00 g/mol
LogP9.29
Rot. Bonds27

About [(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-11-[(2R,4S)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]undecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate

[(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-11-[(2R,4S)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]undecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate (PubChem CID 44575948) has the molecular formula C41H70O9 and a molecular weight of 707.00 g/mol. Its IUPAC name is [(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-11-[(2R,4S)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]undecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-11-[(2R,4S)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]undecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate
PubChem CID44575948
Molecular FormulaC41H70O9
Molecular Weight707.00 g/mol
Exact Mass706.50
IUPAC Name[(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-11-[(2R,4S)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]undecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate
SMILESCCCCCCCCCC[C@H](OC(C)=O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCC[C@@H]3C[C@@H](CC(C)=O)C(=O)O3)OC(C)=O)O2)O1
InChIInChI=1S/C41H70O9/c1-5-6-7-8-9-13-16-19-22-35(46-31(3)43)37-24-26-39(49-37)40-27-25-38(50-40)36(47-32(4)44)23-20-17-14-11-10-12-15-18-21-34-29-33(28-30(2)42)41(45)48-34/h33-40H,5-29H2,1-4H3/t33-,34-,35+,36-,37-,38-,39-,40-/m1/s1
InChIKeyVAFJUECWFWHTBT-GVFSPJTFSA-N
XLogP9.29
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.00
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-11-[(2R,4S)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]undecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate with MolForge

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Related Compounds

[(1R)-1-[(2R,5R)-5-[(1R,4S)-1,4-diacetyloxy-4-[(2S,5R)-5-[5-[(2R)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]pentyl]oxolan-2-yl]butyl]oxolan-2-yl]tridecyl] acetate
CID 10747732
(5S)-5-[(11S)-11-hydroxy-11-[(2S,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
CID 5459112
(3S,5R)-5-[(11R)-11-hydroxy-11-[(2R)-5-[(2R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
CID 118701179
(3S,5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
CID 163037936
(5S)-5-[(11R)-11-hydroxy-11-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
CID 10416457
5-[(11R)-11-hydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
CID 5318503
5-[(11R)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,7-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-3-(2-oxopropyl)oxolan-2-one
CID 44584453
(5R)-5-[5-[(2R,5S)-5-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]pentyl]-3-(2-oxopropyl)oxolan-2-one
CID 10580116
(3S,5R)-5-[(8R,11S)-8,11-bis(trimethylsilyloxy)-11-[(2R,5R)-5-[(1R)-1-trimethylsilyloxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
CID 10771704
(5S)-5-[7,13-dihydroxy-13-[5-(1-hydroxyundecyl)oxolan-2-yl]tridecyl]-3-(2-oxopropyl)oxolan-2-one
CID 165367206
(3S,5S)-5-[7-[(2S,5R)-5-[(1R,4S)-1,4-dihydroxy-4-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-3-(2-oxopropyl)oxolan-2-one
CID 10651716
(3S,5R)-3-(2-oxopropyl)-5-[(11R)-6,7,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]oxolan-2-one
CID 102585924

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-11-[(2R,4S)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]undecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate?
The IUPAC name of [(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-11-[(2R,4S)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]undecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate (CID 44575948) is [(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-11-[(2R,4S)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]undecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate.
What is the SMILES notation for [(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-11-[(2R,4S)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]undecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate?
The canonical SMILES for [(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-11-[(2R,4S)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]undecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate is CCCCCCCCCC[C@H](OC(C)=O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCC[C@@H]3C[C@@H](CC(C)=O)C(=O)O3)OC(C)=O)O2)O1.
What is the InChIKey of [(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-11-[(2R,4S)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]undecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate?
The InChIKey is VAFJUECWFWHTBT-GVFSPJTFSA-N. The full InChI is InChI=1S/C41H70O9/c1-5-6-7-8-9-13-16-19-22-35(46-31(3)43)37-24-26-39(49-37)40-27-25-38(50-40)36(47-32(4)44)23-20-17-14-11-10-12-15-18-21-34-29-33(28-30(2)42)41(45)48-34/h33-40H,5-29H2,1-4H3/t33-,34-,35+,36-,37-,38-,39-,40-/m1/s1.
What are the key properties of [(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-11-[(2R,4S)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]undecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate?
[(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-11-[(2R,4S)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]undecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate has a molecular weight of 707.00 g/mol, XLogP of 9.29, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-11-[(2R,4S)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]undecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate is sourced from PubChem (CID 44575948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).