[(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

C59H63F12NO12 — CID 101130027

IUPAC[(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
SMILESCO[C@@](C(=O)CCCC[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)C(=O)[C@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C59H63F12NO12/c1-78-52(56(60,61)62,39-27-14-9-15-28-39)45(73)36-24-23-26-38(48(74)53(79-2,57(63,64)65)40-29-16-10-17-30-40)25-13-7-5-6-8-22-35-43-46(83-49(75)54(80-3,58(66,67)68)41-31-18-11-19-32-41)47(44-37-82-51(77)72(43)44)84-50(76)55(81-4,59(69,70)71)42-33-20-12-21-34-42/h9-12,14-21,27-34,38,43-44,46-47H,5-8,13,22-26,35-37H2,1-4H3/t38-,43-,44-,46-,47-,52-,53-,54-,55-/m1/s1
InChIKeyHQGWCOTXAKOZOK-OSDFMKPBSA-N
MW1206.12 g/mol
LogP12.87
Rot. Bonds29

About [(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

[(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 (PubChem CID 101130027) has the molecular formula C59H63F12NO12 and a molecular weight of 1206.12 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101130027
Molecular FormulaC59H63F12NO12
Molecular Weight1206.12 g/mol
Exact Mass1205.42
IUPAC Name[(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
SMILESCO[C@@](C(=O)CCCC[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)C(=O)[C@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C59H63F12NO12/c1-78-52(56(60,61)62,39-27-14-9-15-28-39)45(73)36-24-23-26-38(48(74)53(79-2,57(63,64)65)40-29-16-10-17-30-40)25-13-7-5-6-8-22-35-43-46(83-49(75)54(80-3,58(66,67)68)41-31-18-11-19-32-41)47(44-37-82-51(77)72(43)44)84-50(76)55(81-4,59(69,70)71)42-33-20-12-21-34-42/h9-12,14-21,27-34,38,43-44,46-47H,5-8,13,22-26,35-37H2,1-4H3/t38-,43-,44-,46-,47-,52-,53-,54-,55-/m1/s1
InChIKeyHQGWCOTXAKOZOK-OSDFMKPBSA-N
XLogP12.87
TPSA153.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001206.12
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@@](C(=O)CCCC[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)C(=O)[C@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(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?
The InChIKey is HQGWCOTXAKOZOK-OSDFMKPBSA-N. The full InChI is InChI=1S/C59H63F12NO12/c1-78-52(56(60,61)62,39-27-14-9-15-28-39)45(73)36-24-23-26-38(48(74)53(79-2,57(63,64)65)40-29-16-10-17-30-40)25-13-7-5-6-8-22-35-43-46(83-49(75)54(80-3,58(66,67)68)41-31-18-11-19-32-41)47(44-37-82-51(77)72(43)44)84-50(76)55(81-4,59(69,70)71)42-33-20-12-21-34-42/h9-12,14-21,27-34,38,43-44,46-47H,5-8,13,22-26,35-37H2,1-4H3/t38-,43-,44-,46-,47-,52-,53-,54-,55-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1206.12 g/mol, XLogP of 12.87, 29 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101130027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).