[(2S,3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C60H69F9O9 — CID 44575211

About [(2S,3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2S,3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 44575211) has the molecular formula C60H69F9O9 and a molecular weight of 1105.18 g/mol. Its IUPAC name is [(2S,3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(2S,3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 44575211
• Molecular Formula: C60H69F9O9
• Molecular Weight: 1105.18 g/mol
• Exact Mass: 1104.48
• IUPAC Name: [(2S,3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: COC(C(=O)O[C@H]1C[C@H]2[C@@]3(C)CC[C@H](OC(=O)C(OC)(c4ccccc4)C(F)(F)F)C(C)(C)[C@@H]3CC[C@]2(C)/C1=C(C)/C=C/C=C(\C)[C@H](CC=C(C)C)OC(=O)C(OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C60H69F9O9/c1-37(2)30-31-43(76-49(70)55(73-9,58(61,62)63)40-24-15-12-16-25-40)38(3)22-21-23-39(4)48-44(77-50(71)56(74-10,59(64,65)66)41-26-17-13-18-27-41)36-46-53(7)35-33-47(52(5,6)45(53)32-34-54(46,48)8)78-51(72)57(75-11,60(67,68)69)42-28-19-14-20-29-42/h12-30,43-47H,31-36H2,1-11H3/b23-21+,38-22+,48-39+/t43-,44-,45-,46-,47-,53-,54-,55?,56?,57?/m0/s1
• InChIKey: JTJDLJMVBZZACL-MQRURJHYSA-N
• XLogP: 14.47
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1105.18
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(2S,3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 44575211) is [(2S,3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(2S,3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(2S,3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is COC(C(=O)O[C@H]1C[C@H]2[C@@]3(C)CC[C@H](OC(=O)C(OC)(c4ccccc4)C(F)(F)F)C(C)(C)[C@@H]3CC[C@]2(C)/C1=C(C)/C=C/C=C(\C)[C@H](CC=C(C)C)OC(=O)C(OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F.

What is the InChIKey of [(2S,3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is JTJDLJMVBZZACL-MQRURJHYSA-N. The full InChI is InChI=1S/C60H69F9O9/c1-37(2)30-31-43(76-49(70)55(73-9,58(61,62)63)40-24-15-12-16-25-40)38(3)22-21-23-39(4)48-44(77-50(71)56(74-10,59(64,65)66)41-26-17-13-18-27-41)36-46-53(7)35-33-47(52(5,6)45(53)32-34-54(46,48)8)78-51(72)57(75-11,60(67,68)69)42-28-19-14-20-29-42/h12-30,43-47H,31-36H2,1-11H3/b23-21+,38-22+,48-39+/t43-,44-,45-,46-,47-,53-,54-,55?,56?,57?/m0/s1.

What are the key properties of [(2S,3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(2S,3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 1105.18 g/mol, XLogP of 14.47, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3Z,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 44575211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).