[(2R,13R)-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxo-13-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-13-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C65H83F9O13 — CID 23241273

IUPAC[(2R,13R)-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxo-13-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-13-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCCCCCCCCC[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@H]1CC[C@H]([C@@H](CCCCCCCC(=O)CC[C@H](CC2=C[C@H](C)OC2=O)OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)O1
InChIInChI=1S/C65H83F9O13/c1-6-7-8-9-10-11-12-13-16-28-37-52(86-58(78)61(81-4,64(69,70)71)48-32-23-19-24-33-48)54-41-42-55(85-54)53(87-59(79)62(82-5,65(72,73)74)49-34-25-20-26-35-49)38-29-17-14-15-27-36-50(75)39-40-51(44-46-43-45(2)83-56(46)76)84-57(77)60(80-3,63(66,67)68)47-30-21-18-22-31-47/h18-26,30-35,43,45,51-55H,6-17,27-29,36-42,44H2,1-5H3/t45-,51+,52+,53+,54+,55+,60+,61+,62+/m0/s1
InChIKeyBCXQQFKZWQEJBN-MLXZHQQBSA-N
MW1243.35 g/mol
LogP15.23
Rot. Bonds38

About [(2R,13R)-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxo-13-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-13-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2R,13R)-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxo-13-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-13-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 23241273) has the molecular formula C65H83F9O13 and a molecular weight of 1243.35 g/mol. Its IUPAC name is [(2R,13R)-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxo-13-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-13-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2R,13R)-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxo-13-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-13-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID23241273
Molecular FormulaC65H83F9O13
Molecular Weight1243.35 g/mol
Exact Mass1242.57
IUPAC Name[(2R,13R)-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxo-13-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-13-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCCCCCCCCC[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@H]1CC[C@H]([C@@H](CCCCCCCC(=O)CC[C@H](CC2=C[C@H](C)OC2=O)OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)O1
InChIInChI=1S/C65H83F9O13/c1-6-7-8-9-10-11-12-13-16-28-37-52(86-58(78)61(81-4,64(69,70)71)48-32-23-19-24-33-48)54-41-42-55(85-54)53(87-59(79)62(82-5,65(72,73)74)49-34-25-20-26-35-49)38-29-17-14-15-27-36-50(75)39-40-51(44-46-43-45(2)83-56(46)76)84-57(77)60(80-3,63(66,67)68)47-30-21-18-22-31-47/h18-26,30-35,43,45,51-55H,6-17,27-29,36-42,44H2,1-5H3/t45-,51+,52+,53+,54+,55+,60+,61+,62+/m0/s1
InChIKeyBCXQQFKZWQEJBN-MLXZHQQBSA-N
XLogP15.23
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds38
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.35
LogP ≤ 515.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,13R)-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxo-13-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-13-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate 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)-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxo-13-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-13-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2R,13R)-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxo-13-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-13-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 23241273) is [(2R,13R)-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxo-13-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-13-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2R,13R)-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxo-13-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-13-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2R,13R)-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxo-13-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-13-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCCCCCCCCCCC[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@H]1CC[C@H]([C@@H](CCCCCCCC(=O)CC[C@H](CC2=C[C@H](C)OC2=O)OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)O1.
What is the InChIKey of [(2R,13R)-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxo-13-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-13-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is BCXQQFKZWQEJBN-MLXZHQQBSA-N. The full InChI is InChI=1S/C65H83F9O13/c1-6-7-8-9-10-11-12-13-16-28-37-52(86-58(78)61(81-4,64(69,70)71)48-32-23-19-24-33-48)54-41-42-55(85-54)53(87-59(79)62(82-5,65(72,73)74)49-34-25-20-26-35-49)38-29-17-14-15-27-36-50(75)39-40-51(44-46-43-45(2)83-56(46)76)84-57(77)60(80-3,63(66,67)68)47-30-21-18-22-31-47/h18-26,30-35,43,45,51-55H,6-17,27-29,36-42,44H2,1-5H3/t45-,51+,52+,53+,54+,55+,60+,61+,62+/m0/s1.
What are the key properties of [(2R,13R)-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxo-13-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-13-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2R,13R)-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxo-13-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-13-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 1243.35 g/mol, XLogP of 15.23, 38 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,13R)-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxo-13-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-13-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 23241273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).