methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]hept-5-enoate

C45H54F6O12 — CID 118713855

About methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]hept-5-enoate (PubChem CID 118713855) has the molecular formula C45H54F6O12 and a molecular weight of 900.90 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]hept-5-enoate
• PubChem CID: 118713855
• Molecular Formula: C45H54F6O12
• Molecular Weight: 900.90 g/mol
• Exact Mass: 900.35
• IUPAC Name: methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]hept-5-enoate
• SMILES: CCC(CC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)C[C@H]1OC(C)=O)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)OC(C)=O
• InChI: InChI=1S/C45H54F6O12/c1-7-33(60-29(2)52)24-25-34(62-40(55)42(58-5,44(46,47)48)31-18-12-10-13-19-31)26-27-36-35(22-16-8-9-17-23-39(54)57-4)38(28-37(36)61-30(3)53)63-41(56)43(59-6,45(49,50)51)32-20-14-11-15-21-32/h8,10-16,18-21,26-27,33-38H,7,9,17,22-25,28H2,1-6H3/b16-8-,27-26+/t33?,34-,35+,36+,37+,38-,42+,43+/m0/s1
• InChIKey: UNIJFIBXKSIONU-LQTPIHNWSA-N
• XLogP: 8.55
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.90
LogP ≤ 5	8.55
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]hept-5-enoate?

The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]hept-5-enoate (CID 118713855) is methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]hept-5-enoate.

What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]hept-5-enoate?

The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]hept-5-enoate is CCC(CC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)C[C@H]1OC(C)=O)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)OC(C)=O.

What is the InChIKey of methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]hept-5-enoate?

The InChIKey is UNIJFIBXKSIONU-LQTPIHNWSA-N. The full InChI is InChI=1S/C45H54F6O12/c1-7-33(60-29(2)52)24-25-34(62-40(55)42(58-5,44(46,47)48)31-18-12-10-13-19-31)26-27-36-35(22-16-8-9-17-23-39(54)57-4)38(28-37(36)61-30(3)53)63-41(56)43(59-6,45(49,50)51)32-20-14-11-15-21-32/h8,10-16,18-21,26-27,33-38H,7,9,17,22-25,28H2,1-6H3/b16-8-,27-26+/t33?,34-,35+,36+,37+,38-,42+,43+/m0/s1.

What are the key properties of methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]hept-5-enoate?

methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]hept-5-enoate has a molecular weight of 900.90 g/mol, XLogP of 8.55, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-6-acetyloxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-1-enyl]-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 118713855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).