(Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;3-[4-(hydroxymethyl)phenyl]-1-isoquinolin-6-ylpentan-2-one;[4-(1-isoquinolin-6-yl-2-oxopentan-3-yl)phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoate

C119H173F3N2O14Si5 — CID 158966821

IUPAC(Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;3-[4-(hydroxymethyl)phenyl]-1-isoquinolin-6-ylpentan-2-one;[4-(1-isoquinolin-6-yl-2-oxopentan-3-yl)phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(CO)cc1.CCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(COC(=O)CCC/C=C\C[C@@H]2[C@@H](/C=C/[C@H](COc3cccc(C)c3)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2O[Si](C)(C)C(C)(C)C)cc1.C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C/C=C\CCCC(=O)O)[C@H]1/C=C/[C@H](COc1cccc(C(F)(F)F)c1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C62H93NO7Si3.C36H59F3O5Si2.C21H21NO2/c1-18-53(56(64)40-47-30-33-50-42-63-37-36-49(50)39-47)48-31-28-46(29-32-48)43-67-59(65)27-22-20-19-21-26-54-55(58(70-73(16,17)62(9,10)11)41-57(54)69-72(14,15)61(6,7)8)35-34-52(68-71(12,13)60(3,4)5)44-66-51-25-23-24-45(2)38-51;1-26-23-32(44-46(10,11)35(5,6)7)31(19-14-12-13-15-20-33(40)41)30(26)22-21-29(43-45(8,9)34(2,3)4)25-42-28-18-16-17-27(24-28)36(37,38)39;1-2-20(17-6-3-15(14-23)4-7-17)21(24)12-16-5-8-19-13-22-10-9-18(19)11-16/h19,21,23-25,28-39,42,52-55,57-58H,18,20,22,26-27,40-41,43-44H2,1-17H3;12,14,16-18,21-22,24,26,29-32H,13,15,19-20,23,25H2,1-11H3,(H,40,41);3-11,13,20,23H,2,12,14H2,1H3/b21-19-,35-34+;14-12-,22-21+;/t52-,53?,54-,55-,57+,58-;26-,29-,30+,31-,32+;/m11./s1
InChIKeyJNHQZDNWHXBXGB-QIRLOMPRSA-N
MW2053.12 g/mol
LogP31.38
Rot. Bonds45

About (Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;3-[4-(hydroxymethyl)phenyl]-1-isoquinolin-6-ylpentan-2-one;[4-(1-isoquinolin-6-yl-2-oxopentan-3-yl)phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoate

(Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;3-[4-(hydroxymethyl)phenyl]-1-isoquinolin-6-ylpentan-2-one;[4-(1-isoquinolin-6-yl-2-oxopentan-3-yl)phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 158966821) has the molecular formula C119H173F3N2O14Si5 and a molecular weight of 2053.12 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;3-[4-(hydroxymethyl)phenyl]-1-isoquinolin-6-ylpentan-2-one;[4-(1-isoquinolin-6-yl-2-oxopentan-3-yl)phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;3-[4-(hydroxymethyl)phenyl]-1-isoquinolin-6-ylpentan-2-one;[4-(1-isoquinolin-6-yl-2-oxopentan-3-yl)phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoate
PubChem CID158966821
Molecular FormulaC119H173F3N2O14Si5
Molecular Weight2053.12 g/mol
Exact Mass2051.17
IUPAC Name(Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;3-[4-(hydroxymethyl)phenyl]-1-isoquinolin-6-ylpentan-2-one;[4-(1-isoquinolin-6-yl-2-oxopentan-3-yl)phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(CO)cc1.CCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(COC(=O)CCC/C=C\C[C@@H]2[C@@H](/C=C/[C@H](COc3cccc(C)c3)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2O[Si](C)(C)C(C)(C)C)cc1.C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C/C=C\CCCC(=O)O)[C@H]1/C=C/[C@H](COc1cccc(C(F)(F)F)c1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C62H93NO7Si3.C36H59F3O5Si2.C21H21NO2/c1-18-53(56(64)40-47-30-33-50-42-63-37-36-49(50)39-47)48-31-28-46(29-32-48)43-67-59(65)27-22-20-19-21-26-54-55(58(70-73(16,17)62(9,10)11)41-57(54)69-72(14,15)61(6,7)8)35-34-52(68-71(12,13)60(3,4)5)44-66-51-25-23-24-45(2)38-51;1-26-23-32(44-46(10,11)35(5,6)7)31(19-14-12-13-15-20-33(40)41)30(26)22-21-29(43-45(8,9)34(2,3)4)25-42-28-18-16-17-27(24-28)36(37,38)39;1-2-20(17-6-3-15(14-23)4-7-17)21(24)12-16-5-8-19-13-22-10-9-18(19)11-16/h19,21,23-25,28-39,42,52-55,57-58H,18,20,22,26-27,40-41,43-44H2,1-17H3;12,14,16-18,21-22,24,26,29-32H,13,15,19-20,23,25H2,1-11H3,(H,40,41);3-11,13,20,23H,2,12,14H2,1H3/b21-19-,35-34+;14-12-,22-21+;/t52-,53?,54-,55-,57+,58-;26-,29-,30+,31-,32+;/m11./s1
InChIKeyJNHQZDNWHXBXGB-QIRLOMPRSA-N
XLogP31.38
TPSA208.36 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds45
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002053.12
LogP ≤ 531.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;3-[4-(hydroxymethyl)phenyl]-1-isoquinolin-6-ylpentan-2-one;[4-(1-isoquinolin-6-yl-2-oxopentan-3-yl)phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;3-[4-(hydroxymethyl)phenyl]-1-isoquinolin-6-ylpentan-2-one;[4-(1-isoquinolin-6-yl-2-oxopentan-3-yl)phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of (Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;3-[4-(hydroxymethyl)phenyl]-1-isoquinolin-6-ylpentan-2-one;[4-(1-isoquinolin-6-yl-2-oxopentan-3-yl)phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoate (CID 158966821) is (Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;3-[4-(hydroxymethyl)phenyl]-1-isoquinolin-6-ylpentan-2-one;[4-(1-isoquinolin-6-yl-2-oxopentan-3-yl)phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;3-[4-(hydroxymethyl)phenyl]-1-isoquinolin-6-ylpentan-2-one;[4-(1-isoquinolin-6-yl-2-oxopentan-3-yl)phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;3-[4-(hydroxymethyl)phenyl]-1-isoquinolin-6-ylpentan-2-one;[4-(1-isoquinolin-6-yl-2-oxopentan-3-yl)phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoate is CCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(CO)cc1.CCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(COC(=O)CCC/C=C\C[C@@H]2[C@@H](/C=C/[C@H](COc3cccc(C)c3)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2O[Si](C)(C)C(C)(C)C)cc1.C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C/C=C\CCCC(=O)O)[C@H]1/C=C/[C@H](COc1cccc(C(F)(F)F)c1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;3-[4-(hydroxymethyl)phenyl]-1-isoquinolin-6-ylpentan-2-one;[4-(1-isoquinolin-6-yl-2-oxopentan-3-yl)phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is JNHQZDNWHXBXGB-QIRLOMPRSA-N. The full InChI is InChI=1S/C62H93NO7Si3.C36H59F3O5Si2.C21H21NO2/c1-18-53(56(64)40-47-30-33-50-42-63-37-36-49(50)39-47)48-31-28-46(29-32-48)43-67-59(65)27-22-20-19-21-26-54-55(58(70-73(16,17)62(9,10)11)41-57(54)69-72(14,15)61(6,7)8)35-34-52(68-71(12,13)60(3,4)5)44-66-51-25-23-24-45(2)38-51;1-26-23-32(44-46(10,11)35(5,6)7)31(19-14-12-13-15-20-33(40)41)30(26)22-21-29(43-45(8,9)34(2,3)4)25-42-28-18-16-17-27(24-28)36(37,38)39;1-2-20(17-6-3-15(14-23)4-7-17)21(24)12-16-5-8-19-13-22-10-9-18(19)11-16/h19,21,23-25,28-39,42,52-55,57-58H,18,20,22,26-27,40-41,43-44H2,1-17H3;12,14,16-18,21-22,24,26,29-32H,13,15,19-20,23,25H2,1-11H3,(H,40,41);3-11,13,20,23H,2,12,14H2,1H3/b21-19-,35-34+;14-12-,22-21+;/t52-,53?,54-,55-,57+,58-;26-,29-,30+,31-,32+;/m11./s1.
What are the key properties of (Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;3-[4-(hydroxymethyl)phenyl]-1-isoquinolin-6-ylpentan-2-one;[4-(1-isoquinolin-6-yl-2-oxopentan-3-yl)phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoate?
(Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;3-[4-(hydroxymethyl)phenyl]-1-isoquinolin-6-ylpentan-2-one;[4-(1-isoquinolin-6-yl-2-oxopentan-3-yl)phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 2053.12 g/mol, XLogP of 31.38, 45 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;3-[4-(hydroxymethyl)phenyl]-1-isoquinolin-6-ylpentan-2-one;[4-(1-isoquinolin-6-yl-2-oxopentan-3-yl)phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 158966821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).