[(2R,3S,12S,13R,14Z)-2-methyl-16-oxo-12,13-bis[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy]-1-oxacyclohexadec-14-en-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C46H49F9O11 — CID 153312887

IUPAC[(2R,3S,12S,13R,14Z)-2-methyl-16-oxo-12,13-bis[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy]-1-oxacyclohexadec-14-en-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)O[C@H]1CCCCCCCC[C@H](OC(=O)C(OC)(c2ccccc2)C(F)(F)F)[C@H](OC(=O)C(OC)(c2ccccc2)C(F)(F)F)/C=C\C(=O)O[C@@H]1C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C46H49F9O11/c1-30-34(64-38(57)41(60-2,44(47,48)49)31-20-12-9-13-21-31)26-18-7-5-6-8-19-27-35(65-39(58)42(61-3,45(50,51)52)32-22-14-10-15-23-32)36(28-29-37(56)63-30)66-40(59)43(62-4,46(53,54)55)33-24-16-11-17-25-33/h9-17,20-25,28-30,34-36H,5-8,18-19,26-27H2,1-4H3/b29-28-/t30-,34+,35+,36-,41?,42?,43?/m1/s1
InChIKeyZTRNXBYHBLNGQP-HNBNHVIHSA-N
MW948.87 g/mol
LogP9.66
Rot. Bonds12

About [(2R,3S,12S,13R,14Z)-2-methyl-16-oxo-12,13-bis[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy]-1-oxacyclohexadec-14-en-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2R,3S,12S,13R,14Z)-2-methyl-16-oxo-12,13-bis[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy]-1-oxacyclohexadec-14-en-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 153312887) has the molecular formula C46H49F9O11 and a molecular weight of 948.87 g/mol. Its IUPAC name is [(2R,3S,12S,13R,14Z)-2-methyl-16-oxo-12,13-bis[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy]-1-oxacyclohexadec-14-en-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2R,3S,12S,13R,14Z)-2-methyl-16-oxo-12,13-bis[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy]-1-oxacyclohexadec-14-en-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID153312887
Molecular FormulaC46H49F9O11
Molecular Weight948.87 g/mol
Exact Mass948.31
IUPAC Name[(2R,3S,12S,13R,14Z)-2-methyl-16-oxo-12,13-bis[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy]-1-oxacyclohexadec-14-en-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)O[C@H]1CCCCCCCC[C@H](OC(=O)C(OC)(c2ccccc2)C(F)(F)F)[C@H](OC(=O)C(OC)(c2ccccc2)C(F)(F)F)/C=C\C(=O)O[C@@H]1C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C46H49F9O11/c1-30-34(64-38(57)41(60-2,44(47,48)49)31-20-12-9-13-21-31)26-18-7-5-6-8-19-27-35(65-39(58)42(61-3,45(50,51)52)32-22-14-10-15-23-32)36(28-29-37(56)63-30)66-40(59)43(62-4,46(53,54)55)33-24-16-11-17-25-33/h9-17,20-25,28-30,34-36H,5-8,18-19,26-27H2,1-4H3/b29-28-/t30-,34+,35+,36-,41?,42?,43?/m1/s1
InChIKeyZTRNXBYHBLNGQP-HNBNHVIHSA-N
XLogP9.66
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.87
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3S,12S,13R,14Z)-2-methyl-16-oxo-12,13-bis[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy]-1-oxacyclohexadec-14-en-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,12S,13R,14Z)-2-methyl-16-oxo-12,13-bis[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy]-1-oxacyclohexadec-14-en-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2R,3S,12S,13R,14Z)-2-methyl-16-oxo-12,13-bis[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy]-1-oxacyclohexadec-14-en-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 153312887) is [(2R,3S,12S,13R,14Z)-2-methyl-16-oxo-12,13-bis[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy]-1-oxacyclohexadec-14-en-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2R,3S,12S,13R,14Z)-2-methyl-16-oxo-12,13-bis[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy]-1-oxacyclohexadec-14-en-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2R,3S,12S,13R,14Z)-2-methyl-16-oxo-12,13-bis[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy]-1-oxacyclohexadec-14-en-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is COC(C(=O)O[C@H]1CCCCCCCC[C@H](OC(=O)C(OC)(c2ccccc2)C(F)(F)F)[C@H](OC(=O)C(OC)(c2ccccc2)C(F)(F)F)/C=C\C(=O)O[C@@H]1C)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2R,3S,12S,13R,14Z)-2-methyl-16-oxo-12,13-bis[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy]-1-oxacyclohexadec-14-en-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is ZTRNXBYHBLNGQP-HNBNHVIHSA-N. The full InChI is InChI=1S/C46H49F9O11/c1-30-34(64-38(57)41(60-2,44(47,48)49)31-20-12-9-13-21-31)26-18-7-5-6-8-19-27-35(65-39(58)42(61-3,45(50,51)52)32-22-14-10-15-23-32)36(28-29-37(56)63-30)66-40(59)43(62-4,46(53,54)55)33-24-16-11-17-25-33/h9-17,20-25,28-30,34-36H,5-8,18-19,26-27H2,1-4H3/b29-28-/t30-,34+,35+,36-,41?,42?,43?/m1/s1.
What are the key properties of [(2R,3S,12S,13R,14Z)-2-methyl-16-oxo-12,13-bis[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy]-1-oxacyclohexadec-14-en-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2R,3S,12S,13R,14Z)-2-methyl-16-oxo-12,13-bis[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy]-1-oxacyclohexadec-14-en-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 948.87 g/mol, XLogP of 9.66, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,12S,13R,14Z)-2-methyl-16-oxo-12,13-bis[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy]-1-oxacyclohexadec-14-en-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 153312887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).