[(1R,8R,14R)-1,14-diacetyloxy-1-[(2R,5R)-5-[(1R)-1-acetyloxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecan-8-yl] acetate

C45H76O11 — CID 44584694

IUPAC[(1R,8R,14R)-1,14-diacetyloxy-1-[(2R,5R)-5-[(1R)-1-acetyloxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecan-8-yl] acetate
SMILESCCCCCCCCCCCC[C@@H](OC(C)=O)[C@H]1CC[C@H]([C@@H](CCCCCC[C@H](CCCCC[C@H](CC2=C[C@H](C)OC2=O)OC(C)=O)OC(C)=O)OC(C)=O)O1
InChIInChI=1S/C45H76O11/c1-7-8-9-10-11-12-13-14-15-22-27-41(54-36(5)48)43-29-30-44(56-43)42(55-37(6)49)28-23-17-16-19-24-39(52-34(3)46)25-20-18-21-26-40(53-35(4)47)32-38-31-33(2)51-45(38)50/h31,33,39-44H,7-30,32H2,1-6H3/t33-,39+,40+,41+,42+,43+,44+/m0/s1
InChIKeyIDDWMYFJPPUJTR-APFVRHPVSA-N
MW793.09 g/mol
LogP10.12
Rot. Bonds32

About [(1R,8R,14R)-1,14-diacetyloxy-1-[(2R,5R)-5-[(1R)-1-acetyloxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecan-8-yl] acetate

[(1R,8R,14R)-1,14-diacetyloxy-1-[(2R,5R)-5-[(1R)-1-acetyloxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecan-8-yl] acetate (PubChem CID 44584694) has the molecular formula C45H76O11 and a molecular weight of 793.09 g/mol. Its IUPAC name is [(1R,8R,14R)-1,14-diacetyloxy-1-[(2R,5R)-5-[(1R)-1-acetyloxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecan-8-yl] acetate.

Molecular Properties

Compound Name[(1R,8R,14R)-1,14-diacetyloxy-1-[(2R,5R)-5-[(1R)-1-acetyloxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecan-8-yl] acetate
PubChem CID44584694
Molecular FormulaC45H76O11
Molecular Weight793.09 g/mol
Exact Mass792.54
IUPAC Name[(1R,8R,14R)-1,14-diacetyloxy-1-[(2R,5R)-5-[(1R)-1-acetyloxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecan-8-yl] acetate
SMILESCCCCCCCCCCCC[C@@H](OC(C)=O)[C@H]1CC[C@H]([C@@H](CCCCCC[C@H](CCCCC[C@H](CC2=C[C@H](C)OC2=O)OC(C)=O)OC(C)=O)OC(C)=O)O1
InChIInChI=1S/C45H76O11/c1-7-8-9-10-11-12-13-14-15-22-27-41(54-36(5)48)43-29-30-44(56-43)42(55-37(6)49)28-23-17-16-19-24-39(52-34(3)46)25-20-18-21-26-40(53-35(4)47)32-38-31-33(2)51-45(38)50/h31,33,39-44H,7-30,32H2,1-6H3/t33-,39+,40+,41+,42+,43+,44+/m0/s1
InChIKeyIDDWMYFJPPUJTR-APFVRHPVSA-N
XLogP10.12
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.09
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,8R,14R)-1,14-diacetyloxy-1-[(2R,5R)-5-[(1R)-1-acetyloxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecan-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,8R,14R)-1,14-diacetyloxy-1-[(2R,5R)-5-[(1R)-1-acetyloxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecan-8-yl] acetate?
The IUPAC name of [(1R,8R,14R)-1,14-diacetyloxy-1-[(2R,5R)-5-[(1R)-1-acetyloxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecan-8-yl] acetate (CID 44584694) is [(1R,8R,14R)-1,14-diacetyloxy-1-[(2R,5R)-5-[(1R)-1-acetyloxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecan-8-yl] acetate.
What is the SMILES notation for [(1R,8R,14R)-1,14-diacetyloxy-1-[(2R,5R)-5-[(1R)-1-acetyloxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecan-8-yl] acetate?
The canonical SMILES for [(1R,8R,14R)-1,14-diacetyloxy-1-[(2R,5R)-5-[(1R)-1-acetyloxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecan-8-yl] acetate is CCCCCCCCCCCC[C@@H](OC(C)=O)[C@H]1CC[C@H]([C@@H](CCCCCC[C@H](CCCCC[C@H](CC2=C[C@H](C)OC2=O)OC(C)=O)OC(C)=O)OC(C)=O)O1.
What is the InChIKey of [(1R,8R,14R)-1,14-diacetyloxy-1-[(2R,5R)-5-[(1R)-1-acetyloxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecan-8-yl] acetate?
The InChIKey is IDDWMYFJPPUJTR-APFVRHPVSA-N. The full InChI is InChI=1S/C45H76O11/c1-7-8-9-10-11-12-13-14-15-22-27-41(54-36(5)48)43-29-30-44(56-43)42(55-37(6)49)28-23-17-16-19-24-39(52-34(3)46)25-20-18-21-26-40(53-35(4)47)32-38-31-33(2)51-45(38)50/h31,33,39-44H,7-30,32H2,1-6H3/t33-,39+,40+,41+,42+,43+,44+/m0/s1.
What are the key properties of [(1R,8R,14R)-1,14-diacetyloxy-1-[(2R,5R)-5-[(1R)-1-acetyloxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecan-8-yl] acetate?
[(1R,8R,14R)-1,14-diacetyloxy-1-[(2R,5R)-5-[(1R)-1-acetyloxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecan-8-yl] acetate has a molecular weight of 793.09 g/mol, XLogP of 10.12, 32 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8R,14R)-1,14-diacetyloxy-1-[(2R,5R)-5-[(1R)-1-acetyloxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecan-8-yl] acetate is sourced from PubChem (CID 44584694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).