[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30-pentakis(acetyloxymethyl)-35-[[(E)-5,5,6,6,7,7,7-heptafluorohept-2-enoxy]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate

C89H115F7O55 — CID 50917857

About [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30-pentakis(acetyloxymethyl)-35-[[(E)-5,5,6,6,7,7,7-heptafluorohept-2-enoxy]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate

[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30-pentakis(acetyloxymethyl)-35-[[(E)-5,5,6,6,7,7,7-heptafluorohept-2-enoxy]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate (PubChem CID 50917857) has the molecular formula C89H115F7O55 and a molecular weight of 2197.83 g/mol. Its IUPAC name is [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30-pentakis(acetyloxymethyl)-35-[[(E)-5,5,6,6,7,7,7-heptafluorohept-2-enoxy]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30-pentakis(acetyloxymethyl)-35-[[(E)-5,5,6,6,7,7,7-heptafluorohept-2-enoxy]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate
• PubChem CID: 50917857
• Molecular Formula: C89H115F7O55
• Molecular Weight: 2197.83 g/mol
• Exact Mass: 2196.61
• IUPAC Name: [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30-pentakis(acetyloxymethyl)-35-[[(E)-5,5,6,6,7,7,7-heptafluorohept-2-enoxy]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H]2O[C@H]3[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]4[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]5[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]6[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]7[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]8[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]1[C@H](OC(C)=O)[C@H]2OC(C)=O)O[C@@H]8COC/C=C/CC(F)(F)C(F)(F)C(F)(F)F)O[C@@H]7COC(C)=O)O[C@@H]6COC(C)=O)O[C@@H]5COC(C)=O)O[C@@H]4COC(C)=O)O[C@@H]3COC(C)=O
• InChI: InChI=1S/C89H115F7O55/c1-32(97)118-26-53-60-67(125-39(8)104)75(133-47(16)112)82(140-53)148-62-55(28-120-34(3)99)142-84(77(135-49(18)114)69(62)127-41(10)106)150-64-57(30-122-36(5)101)144-86(79(137-51(20)116)71(64)129-43(12)108)151-65-58(31-123-37(6)102)143-85(78(136-50(19)115)72(65)130-44(13)109)149-63-56(29-121-35(4)100)141-83(76(134-48(17)113)70(63)128-42(11)107)147-61-54(27-119-33(2)98)139-81(74(132-46(15)111)68(61)126-40(9)105)145-59-52(138-80(146-60)73(131-45(14)110)66(59)124-38(7)103)25-117-24-22-21-23-87(90,91)88(92,93)89(94,95)96/h21-22,52-86H,23-31H2,1-20H3/b22-21+/t52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-/m1/s1
• InChIKey: RCBFEHHVWBOSLI-YRBDKGFJSA-N
• XLogP: -0.01
• TPSA: 664.45 Ų
• H-Bond Acceptors: 55
• Rotatable Bonds: 33
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2197.83
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	55

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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30-pentakis(acetyloxymethyl)-35-[[(E)-5,5,6,6,7,7,7-heptafluorohept-2-enoxy]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate?

The IUPAC name of [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30-pentakis(acetyloxymethyl)-35-[[(E)-5,5,6,6,7,7,7-heptafluorohept-2-enoxy]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate (CID 50917857) is [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30-pentakis(acetyloxymethyl)-35-[[(E)-5,5,6,6,7,7,7-heptafluorohept-2-enoxy]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate.

What is the SMILES notation for [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30-pentakis(acetyloxymethyl)-35-[[(E)-5,5,6,6,7,7,7-heptafluorohept-2-enoxy]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate?

The canonical SMILES for [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30-pentakis(acetyloxymethyl)-35-[[(E)-5,5,6,6,7,7,7-heptafluorohept-2-enoxy]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]2O[C@H]3[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]4[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]5[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]6[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]7[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]8[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]1[C@H](OC(C)=O)[C@H]2OC(C)=O)O[C@@H]8COC/C=C/CC(F)(F)C(F)(F)C(F)(F)F)O[C@@H]7COC(C)=O)O[C@@H]6COC(C)=O)O[C@@H]5COC(C)=O)O[C@@H]4COC(C)=O)O[C@@H]3COC(C)=O.

What is the InChIKey of [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30-pentakis(acetyloxymethyl)-35-[[(E)-5,5,6,6,7,7,7-heptafluorohept-2-enoxy]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate?

The InChIKey is RCBFEHHVWBOSLI-YRBDKGFJSA-N. The full InChI is InChI=1S/C89H115F7O55/c1-32(97)118-26-53-60-67(125-39(8)104)75(133-47(16)112)82(140-53)148-62-55(28-120-34(3)99)142-84(77(135-49(18)114)69(62)127-41(10)106)150-64-57(30-122-36(5)101)144-86(79(137-51(20)116)71(64)129-43(12)108)151-65-58(31-123-37(6)102)143-85(78(136-50(19)115)72(65)130-44(13)109)149-63-56(29-121-35(4)100)141-83(76(134-48(17)113)70(63)128-42(11)107)147-61-54(27-119-33(2)98)139-81(74(132-46(15)111)68(61)126-40(9)105)145-59-52(138-80(146-60)73(131-45(14)110)66(59)124-38(7)103)25-117-24-22-21-23-87(90,91)88(92,93)89(94,95)96/h21-22,52-86H,23-31H2,1-20H3/b22-21+/t52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-/m1/s1.

What are the key properties of [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30-pentakis(acetyloxymethyl)-35-[[(E)-5,5,6,6,7,7,7-heptafluorohept-2-enoxy]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate?

[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30-pentakis(acetyloxymethyl)-35-[[(E)-5,5,6,6,7,7,7-heptafluorohept-2-enoxy]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate has a molecular weight of 2197.83 g/mol, XLogP of -0.01, 33 rotatable bonds, 0 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30-pentakis(acetyloxymethyl)-35-[[(E)-5,5,6,6,7,7,7-heptafluorohept-2-enoxy]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate is sourced from PubChem (CID 50917857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).