methyl (2Z,4E,7S,8E,10Z,13S)-7,13-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-14-[(2R,3R,4S)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4-[(E,6R)-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-1-enyl]oxetan-2-yl]tetradeca-2,4,8,10-tetraenoate

C65H66F12O15 — CID 56925679

IUPACmethyl (2Z,4E,7S,8E,10Z,13S)-7,13-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-14-[(2R,3R,4S)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4-[(E,6R)-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-1-enyl]oxetan-2-yl]tetradeca-2,4,8,10-tetraenoate
SMILESCOC(=O)/C=C\C=C\C[C@@H](/C=C/C=C\C[C@@H](C[C@H]1O[C@@H](/C=C/CCC[C@@H](C)OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)[C@@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C65H66F12O15/c1-43(88-54(79)58(84-3,62(66,67)68)44-29-15-8-16-30-44)28-14-7-26-40-50-53(92-57(82)61(87-6,65(75,76)77)47-35-21-11-22-36-47)51(91-50)42-49(90-56(81)60(86-5,64(72,73)74)46-33-19-10-20-34-46)39-25-12-23-37-48(38-24-13-27-41-52(78)83-2)89-55(80)59(85-4,63(69,70)71)45-31-17-9-18-32-45/h8-13,15-27,29-37,40-41,43,48-51,53H,7,14,28,38-39,42H2,1-6H3/b24-13+,25-12-,37-23+,40-26+,41-27-/t43-,48-,49+,50+,51-,53+,58-,59-,60-,61-/m1/s1
InChIKeyZTIRUGMQVBZJMJ-FUHJNSAOSA-N
MW1315.20 g/mol
LogP13.13
Rot. Bonds31

About methyl (2Z,4E,7S,8E,10Z,13S)-7,13-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-14-[(2R,3R,4S)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4-[(E,6R)-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-1-enyl]oxetan-2-yl]tetradeca-2,4,8,10-tetraenoate

methyl (2Z,4E,7S,8E,10Z,13S)-7,13-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-14-[(2R,3R,4S)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4-[(E,6R)-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-1-enyl]oxetan-2-yl]tetradeca-2,4,8,10-tetraenoate (PubChem CID 56925679) has the molecular formula C65H66F12O15 and a molecular weight of 1315.20 g/mol. Its IUPAC name is methyl (2Z,4E,7S,8E,10Z,13S)-7,13-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-14-[(2R,3R,4S)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4-[(E,6R)-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-1-enyl]oxetan-2-yl]tetradeca-2,4,8,10-tetraenoate.

Molecular Properties

Compound Namemethyl (2Z,4E,7S,8E,10Z,13S)-7,13-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-14-[(2R,3R,4S)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4-[(E,6R)-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-1-enyl]oxetan-2-yl]tetradeca-2,4,8,10-tetraenoate
PubChem CID56925679
Molecular FormulaC65H66F12O15
Molecular Weight1315.20 g/mol
Exact Mass1314.42
IUPAC Namemethyl (2Z,4E,7S,8E,10Z,13S)-7,13-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-14-[(2R,3R,4S)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4-[(E,6R)-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-1-enyl]oxetan-2-yl]tetradeca-2,4,8,10-tetraenoate
SMILESCOC(=O)/C=C\C=C\C[C@@H](/C=C/C=C\C[C@@H](C[C@H]1O[C@@H](/C=C/CCC[C@@H](C)OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)[C@@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C65H66F12O15/c1-43(88-54(79)58(84-3,62(66,67)68)44-29-15-8-16-30-44)28-14-7-26-40-50-53(92-57(82)61(87-6,65(75,76)77)47-35-21-11-22-36-47)51(91-50)42-49(90-56(81)60(86-5,64(72,73)74)46-33-19-10-20-34-46)39-25-12-23-37-48(38-24-13-27-41-52(78)83-2)89-55(80)59(85-4,63(69,70)71)45-31-17-9-18-32-45/h8-13,15-27,29-37,40-41,43,48-51,53H,7,14,28,38-39,42H2,1-6H3/b24-13+,25-12-,37-23+,40-26+,41-27-/t43-,48-,49+,50+,51-,53+,58-,59-,60-,61-/m1/s1
InChIKeyZTIRUGMQVBZJMJ-FUHJNSAOSA-N
XLogP13.13
TPSA177.65 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001315.20
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2Z,4E,7S,8E,10Z,13S)-7,13-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-14-[(2R,3R,4S)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4-[(E,6R)-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-1-enyl]oxetan-2-yl]tetradeca-2,4,8,10-tetraenoate with MolForge

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Launch Full Analysis

Related Compounds

[(E,2S)-7-[5-(3-methoxy-3-oxopropyl)furan-2-yl]hept-6-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 101461211
[(1S,6R,8aS)-8-methyl-3-oxo-1-[(E,5R)-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-1-enyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 46868064
methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
CID 14496577
[(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 90296769
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
[(E,1S)-1-[(2S,3S)-3-methyloxiran-2-yl]hept-2-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10715166
[(E,3R,7R)-7-cyclohexyl-1-phenyl-7-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 46913941
[(1R,3S,5S,8R)-1,5-dimethyl-8-[(E,3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11285257
[(18Z,20Z)-22-oxo-22-[(3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypiperidin-1-yl]docosa-18,20-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11308953
[(3S,4E,6E,12E)-3,14-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]tetradeca-4,6,12-trien-8,10-diynyl] 3-methylbutanoate
CID 11585785
[(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10257996
[(E,5S)-7-phenyl-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 46915248

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E,7S,8E,10Z,13S)-7,13-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-14-[(2R,3R,4S)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4-[(E,6R)-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-1-enyl]oxetan-2-yl]tetradeca-2,4,8,10-tetraenoate?
The IUPAC name of methyl (2Z,4E,7S,8E,10Z,13S)-7,13-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-14-[(2R,3R,4S)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4-[(E,6R)-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-1-enyl]oxetan-2-yl]tetradeca-2,4,8,10-tetraenoate (CID 56925679) is methyl (2Z,4E,7S,8E,10Z,13S)-7,13-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-14-[(2R,3R,4S)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4-[(E,6R)-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-1-enyl]oxetan-2-yl]tetradeca-2,4,8,10-tetraenoate.
What is the SMILES notation for methyl (2Z,4E,7S,8E,10Z,13S)-7,13-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-14-[(2R,3R,4S)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4-[(E,6R)-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-1-enyl]oxetan-2-yl]tetradeca-2,4,8,10-tetraenoate?
The canonical SMILES for methyl (2Z,4E,7S,8E,10Z,13S)-7,13-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-14-[(2R,3R,4S)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4-[(E,6R)-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-1-enyl]oxetan-2-yl]tetradeca-2,4,8,10-tetraenoate is COC(=O)/C=C\C=C\C[C@@H](/C=C/C=C\C[C@@H](C[C@H]1O[C@@H](/C=C/CCC[C@@H](C)OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)[C@@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl (2Z,4E,7S,8E,10Z,13S)-7,13-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-14-[(2R,3R,4S)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4-[(E,6R)-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-1-enyl]oxetan-2-yl]tetradeca-2,4,8,10-tetraenoate?
The InChIKey is ZTIRUGMQVBZJMJ-FUHJNSAOSA-N. The full InChI is InChI=1S/C65H66F12O15/c1-43(88-54(79)58(84-3,62(66,67)68)44-29-15-8-16-30-44)28-14-7-26-40-50-53(92-57(82)61(87-6,65(75,76)77)47-35-21-11-22-36-47)51(91-50)42-49(90-56(81)60(86-5,64(72,73)74)46-33-19-10-20-34-46)39-25-12-23-37-48(38-24-13-27-41-52(78)83-2)89-55(80)59(85-4,63(69,70)71)45-31-17-9-18-32-45/h8-13,15-27,29-37,40-41,43,48-51,53H,7,14,28,38-39,42H2,1-6H3/b24-13+,25-12-,37-23+,40-26+,41-27-/t43-,48-,49+,50+,51-,53+,58-,59-,60-,61-/m1/s1.
What are the key properties of methyl (2Z,4E,7S,8E,10Z,13S)-7,13-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-14-[(2R,3R,4S)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4-[(E,6R)-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-1-enyl]oxetan-2-yl]tetradeca-2,4,8,10-tetraenoate?
methyl (2Z,4E,7S,8E,10Z,13S)-7,13-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-14-[(2R,3R,4S)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4-[(E,6R)-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-1-enyl]oxetan-2-yl]tetradeca-2,4,8,10-tetraenoate has a molecular weight of 1315.20 g/mol, XLogP of 13.13, 31 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E,7S,8E,10Z,13S)-7,13-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-14-[(2R,3R,4S)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4-[(E,6R)-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-1-enyl]oxetan-2-yl]tetradeca-2,4,8,10-tetraenoate is sourced from PubChem (CID 56925679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).