[(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

C59H63F12NO12 — CID 101130029

About [(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

[(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 (PubChem CID 101130029) 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-[(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 101130029
• Molecular Formula: C59H63F12NO12
• Molecular Weight: 1206.12 g/mol
• Exact Mass: 1205.42
• IUPAC Name: [(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
• SMILES: CO[C@](C(=O)CCC[C@H](CCCCCCCCC[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
• InChI: InChI=1S/C59H63F12NO12/c1-78-52(56(60,61)62,39-27-15-10-16-28-39)45(73)36-24-26-38(48(74)53(79-2,57(63,64)65)40-29-17-11-18-30-40)25-14-8-6-5-7-9-23-35-43-46(83-49(75)54(80-3,58(66,67)68)41-31-19-12-20-32-41)47(44-37-82-51(77)72(43)44)84-50(76)55(81-4,59(69,70)71)42-33-21-13-22-34-42/h10-13,15-22,27-34,38,43-44,46-47H,5-9,14,23-26,35-37H2,1-4H3/t38-,43+,44+,46+,47+,52-,53-,54-,55-/m0/s1
• InChIKey: AUFIGZLESUTSCT-KPNIWWGRSA-N
• XLogP: 12.87
• TPSA: 153.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.12
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CO[C@](C(=O)CCC[C@H](CCCCCCCCC[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-[(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?

The InChIKey is AUFIGZLESUTSCT-KPNIWWGRSA-N. The full InChI is InChI=1S/C59H63F12NO12/c1-78-52(56(60,61)62,39-27-15-10-16-28-39)45(73)36-24-26-38(48(74)53(79-2,57(63,64)65)40-29-17-11-18-30-40)25-14-8-6-5-7-9-23-35-43-46(83-49(75)54(80-3,58(66,67)68)41-31-19-12-20-32-41)47(44-37-82-51(77)72(43)44)84-50(76)55(81-4,59(69,70)71)42-33-21-13-22-34-42/h10-13,15-22,27-34,38,43-44,46-47H,5-9,14,23-26,35-37H2,1-4H3/t38-,43+,44+,46+,47+,52-,53-,54-,55-/m0/s1.

What are the key properties of [(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?

[(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 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-[(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 is sourced from PubChem (CID 101130029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).