[(5R)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C59H63F12NO14 — CID 101130028

IUPAC[(5R)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)OCCCC[C@@H](CCCCCCCC[C@@H]1[C@@H](OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)[C@H](OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)[C@H]2COC(=O)N12)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C59H63F12NO14/c1-78-52(56(60,61)62,38-25-13-9-14-26-38)47(73)82-36-24-23-34-42(84-48(74)53(79-2,57(63,64)65)39-27-15-10-16-28-39)33-21-7-5-6-8-22-35-43-45(85-49(75)54(80-3,58(66,67)68)40-29-17-11-18-30-40)46(44-37-83-51(77)72(43)44)86-50(76)55(81-4,59(69,70)71)41-31-19-12-20-32-41/h9-20,25-32,42-46H,5-8,21-24,33-37H2,1-4H3/t42-,43-,44-,45-,46-,52+,53+,54+,55+/m1/s1
InChIKeyPKCGPWJCWVGNIF-QABINAHISA-N
MW1238.12 g/mol
LogP12.18
Rot. Bonds29

About [(5R)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(5R)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 101130028) has the molecular formula C59H63F12NO14 and a molecular weight of 1238.12 g/mol. Its IUPAC name is [(5R)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(5R)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID101130028
Molecular FormulaC59H63F12NO14
Molecular Weight1238.12 g/mol
Exact Mass1237.41
IUPAC Name[(5R)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)OCCCC[C@@H](CCCCCCCC[C@@H]1[C@@H](OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)[C@H](OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)[C@H]2COC(=O)N12)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C59H63F12NO14/c1-78-52(56(60,61)62,38-25-13-9-14-26-38)47(73)82-36-24-23-34-42(84-48(74)53(79-2,57(63,64)65)39-27-15-10-16-28-39)33-21-7-5-6-8-22-35-43-45(85-49(75)54(80-3,58(66,67)68)40-29-17-11-18-30-40)46(44-37-83-51(77)72(43)44)86-50(76)55(81-4,59(69,70)71)41-31-19-12-20-32-41/h9-20,25-32,42-46H,5-8,21-24,33-37H2,1-4H3/t42-,43-,44-,45-,46-,52+,53+,54+,55+/m1/s1
InChIKeyPKCGPWJCWVGNIF-QABINAHISA-N
XLogP12.18
TPSA171.66 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001238.12
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(5R)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

(2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-4-fluoro-3-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 139999599
tert-butyl (1R,2S,4S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10342588
tert-butyl (2S,3S,5R)-2-benzyl-5-nonyl-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypyrrolidine-1-carboxylate
CID 10348910
benzyl (1S,2R,4R)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10647780
tert-butyl (1S,2R,4R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 11743353
benzyl (1S,2S,4R)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 11798299
[(5R,6R,7R,7aR)-5-[(7S)-7-[(1S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-7-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl]-3-oxo-6-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15834736
[(5R,6R,7R,7aR)-5-[(7S)-7-[(1S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptyl]-3-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15834737
[(4S)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 101051355
[(4S)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 101051356
[(5R,6R,7R,7aR)-3-oxo-5-[(9R,15R)-16,16,16-trifluoro-15-methoxy-14-oxo-15-phenyl-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]hexadecyl]-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 101130027
[(5R,6R,7R,7aR)-3-oxo-5-[(10S,15S)-16,16,16-trifluoro-15-methoxy-14-oxo-15-phenyl-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]hexadecyl]-6-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 101130029

Frequently Asked Questions

What is the IUPAC name of [(5R)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(5R)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 101130028) is [(5R)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(5R)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(5R)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)OCCCC[C@@H](CCCCCCCC[C@@H]1[C@@H](OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)[C@H](OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)[C@H]2COC(=O)N12)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(5R)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is PKCGPWJCWVGNIF-QABINAHISA-N. The full InChI is InChI=1S/C59H63F12NO14/c1-78-52(56(60,61)62,38-25-13-9-14-26-38)47(73)82-36-24-23-34-42(84-48(74)53(79-2,57(63,64)65)39-27-15-10-16-28-39)33-21-7-5-6-8-22-35-43-45(85-49(75)54(80-3,58(66,67)68)40-29-17-11-18-30-40)46(44-37-83-51(77)72(43)44)86-50(76)55(81-4,59(69,70)71)41-31-19-12-20-32-41/h9-20,25-32,42-46H,5-8,21-24,33-37H2,1-4H3/t42-,43-,44-,45-,46-,52+,53+,54+,55+/m1/s1.
What are the key properties of [(5R)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(5R)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 1238.12 g/mol, XLogP of 12.18, 29 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 101130028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).