[(1S,4R,5R,10R,12S,14R,17S,18S,20S,21R,22S,25R,26R,31R,33S,35R,38S,39S,41S,42R,43R,44R)-35-(3-formylbenzoyl)oxy-5,17,21,26,38,42-hexamethyl-8,29-dioxo-20,41-bis[(2,2,2-trifluoroacetyl)oxy]-9,30-dioxanonacyclo[29.11.1.110,18.04,42.012,17.021,25.033,38.039,43.022,44]tetratetracontan-14-yl] 3-formylbenzoate

C68H82F6O14 — CID 10843997

IUPAC[(1S,4R,5R,10R,12S,14R,17S,18S,20S,21R,22S,25R,26R,31R,33S,35R,38S,39S,41S,42R,43R,44R)-35-(3-formylbenzoyl)oxy-5,17,21,26,38,42-hexamethyl-8,29-dioxo-20,41-bis[(2,2,2-trifluoroacetyl)oxy]-9,30-dioxanonacyclo[29.11.1.110,18.04,42.012,17.021,25.033,38.039,43.022,44]tetratetracontan-14-yl] 3-formylbenzoate
SMILESC[C@@H]1CCC(=O)O[C@@H]2C[C@@H]3C[C@H](OC(=O)c4cccc(C=O)c4)CC[C@]3(C)[C@H]3C[C@H](OC(=O)C(F)(F)F)[C@]4(C)[C@H](CC[C@H]4[C@H]23)[C@H](C)CCC(=O)O[C@@H]2C[C@@H]3C[C@H](OC(=O)c4cccc(C=O)c4)CC[C@]3(C)[C@H]3C[C@H](OC(=O)C(F)(F)F)[C@]4(C)[C@@H]1CC[C@H]4[C@H]23
InChIInChI=1S/C68H82F6O14/c1-35-13-19-55(77)85-52-30-42-28-44(84-60(80)40-12-8-10-38(26-40)34-76)22-24-64(42,4)50-32-54(88-62(82)68(72,73)74)66(6)46(16-18-48(66)58(50)52)36(2)14-20-56(78)86-51-29-41-27-43(83-59(79)39-11-7-9-37(25-39)33-75)21-23-63(41,3)49-31-53(87-61(81)67(69,70)71)65(5)45(35)15-17-47(65)57(49)51/h7-12,25-26,33-36,41-54,57-58H,13-24,27-32H2,1-6H3/t35-,36-,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51-,52-,53+,54+,57+,58+,63+,64+,65-,66-/m1/s1
InChIKeyNDWKRZXEEUMFHM-ZKSHHVNESA-N
MW1237.38 g/mol
LogP13.44
Rot. Bonds8

About [(1S,4R,5R,10R,12S,14R,17S,18S,20S,21R,22S,25R,26R,31R,33S,35R,38S,39S,41S,42R,43R,44R)-35-(3-formylbenzoyl)oxy-5,17,21,26,38,42-hexamethyl-8,29-dioxo-20,41-bis[(2,2,2-trifluoroacetyl)oxy]-9,30-dioxanonacyclo[29.11.1.110,18.04,42.012,17.021,25.033,38.039,43.022,44]tetratetracontan-14-yl] 3-formylbenzoate

[(1S,4R,5R,10R,12S,14R,17S,18S,20S,21R,22S,25R,26R,31R,33S,35R,38S,39S,41S,42R,43R,44R)-35-(3-formylbenzoyl)oxy-5,17,21,26,38,42-hexamethyl-8,29-dioxo-20,41-bis[(2,2,2-trifluoroacetyl)oxy]-9,30-dioxanonacyclo[29.11.1.110,18.04,42.012,17.021,25.033,38.039,43.022,44]tetratetracontan-14-yl] 3-formylbenzoate (PubChem CID 10843997) has the molecular formula C68H82F6O14 and a molecular weight of 1237.38 g/mol. Its IUPAC name is [(1S,4R,5R,10R,12S,14R,17S,18S,20S,21R,22S,25R,26R,31R,33S,35R,38S,39S,41S,42R,43R,44R)-35-(3-formylbenzoyl)oxy-5,17,21,26,38,42-hexamethyl-8,29-dioxo-20,41-bis[(2,2,2-trifluoroacetyl)oxy]-9,30-dioxanonacyclo[29.11.1.110,18.04,42.012,17.021,25.033,38.039,43.022,44]tetratetracontan-14-yl] 3-formylbenzoate.

Molecular Properties

Compound Name[(1S,4R,5R,10R,12S,14R,17S,18S,20S,21R,22S,25R,26R,31R,33S,35R,38S,39S,41S,42R,43R,44R)-35-(3-formylbenzoyl)oxy-5,17,21,26,38,42-hexamethyl-8,29-dioxo-20,41-bis[(2,2,2-trifluoroacetyl)oxy]-9,30-dioxanonacyclo[29.11.1.110,18.04,42.012,17.021,25.033,38.039,43.022,44]tetratetracontan-14-yl] 3-formylbenzoate
PubChem CID10843997
Molecular FormulaC68H82F6O14
Molecular Weight1237.38 g/mol
Exact Mass1236.56
IUPAC Name[(1S,4R,5R,10R,12S,14R,17S,18S,20S,21R,22S,25R,26R,31R,33S,35R,38S,39S,41S,42R,43R,44R)-35-(3-formylbenzoyl)oxy-5,17,21,26,38,42-hexamethyl-8,29-dioxo-20,41-bis[(2,2,2-trifluoroacetyl)oxy]-9,30-dioxanonacyclo[29.11.1.110,18.04,42.012,17.021,25.033,38.039,43.022,44]tetratetracontan-14-yl] 3-formylbenzoate
SMILESC[C@@H]1CCC(=O)O[C@@H]2C[C@@H]3C[C@H](OC(=O)c4cccc(C=O)c4)CC[C@]3(C)[C@H]3C[C@H](OC(=O)C(F)(F)F)[C@]4(C)[C@H](CC[C@H]4[C@H]23)[C@H](C)CCC(=O)O[C@@H]2C[C@@H]3C[C@H](OC(=O)c4cccc(C=O)c4)CC[C@]3(C)[C@H]3C[C@H](OC(=O)C(F)(F)F)[C@]4(C)[C@@H]1CC[C@H]4[C@H]23
InChIInChI=1S/C68H82F6O14/c1-35-13-19-55(77)85-52-30-42-28-44(84-60(80)40-12-8-10-38(26-40)34-76)22-24-64(42,4)50-32-54(88-62(82)68(72,73)74)66(6)46(16-18-48(66)58(50)52)36(2)14-20-56(78)86-51-29-41-27-43(83-59(79)39-11-7-9-37(25-39)33-75)21-23-63(41,3)49-31-53(87-61(81)67(69,70)71)65(5)45(35)15-17-47(65)57(49)51/h7-12,25-26,33-36,41-54,57-58H,13-24,27-32H2,1-6H3/t35-,36-,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51-,52-,53+,54+,57+,58+,63+,64+,65-,66-/m1/s1
InChIKeyNDWKRZXEEUMFHM-ZKSHHVNESA-N
XLogP13.44
TPSA191.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001237.38
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1S,4R,5R,10R,12S,14R,17S,18S,20S,21R,22S,25R,26R,31R,33S,35R,38S,39S,41S,42R,43R,44R)-35-(3-formylbenzoyl)oxy-5,17,21,26,38,42-hexamethyl-8,29-dioxo-20,41-bis[(2,2,2-trifluoroacetyl)oxy]-9,30-dioxanonacyclo[29.11.1.110,18.04,42.012,17.021,25.033,38.039,43.022,44]tetratetracontan-14-yl] 3-formylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,10R,12S,14R,17S,18S,20S,21R,22S,25R,26R,31R,33S,35R,38S,39S,41S,42R,43R,44R)-35-(3-formylbenzoyl)oxy-5,17,21,26,38,42-hexamethyl-8,29-dioxo-20,41-bis[(2,2,2-trifluoroacetyl)oxy]-9,30-dioxanonacyclo[29.11.1.110,18.04,42.012,17.021,25.033,38.039,43.022,44]tetratetracontan-14-yl] 3-formylbenzoate?
The IUPAC name of [(1S,4R,5R,10R,12S,14R,17S,18S,20S,21R,22S,25R,26R,31R,33S,35R,38S,39S,41S,42R,43R,44R)-35-(3-formylbenzoyl)oxy-5,17,21,26,38,42-hexamethyl-8,29-dioxo-20,41-bis[(2,2,2-trifluoroacetyl)oxy]-9,30-dioxanonacyclo[29.11.1.110,18.04,42.012,17.021,25.033,38.039,43.022,44]tetratetracontan-14-yl] 3-formylbenzoate (CID 10843997) is [(1S,4R,5R,10R,12S,14R,17S,18S,20S,21R,22S,25R,26R,31R,33S,35R,38S,39S,41S,42R,43R,44R)-35-(3-formylbenzoyl)oxy-5,17,21,26,38,42-hexamethyl-8,29-dioxo-20,41-bis[(2,2,2-trifluoroacetyl)oxy]-9,30-dioxanonacyclo[29.11.1.110,18.04,42.012,17.021,25.033,38.039,43.022,44]tetratetracontan-14-yl] 3-formylbenzoate.
What is the SMILES notation for [(1S,4R,5R,10R,12S,14R,17S,18S,20S,21R,22S,25R,26R,31R,33S,35R,38S,39S,41S,42R,43R,44R)-35-(3-formylbenzoyl)oxy-5,17,21,26,38,42-hexamethyl-8,29-dioxo-20,41-bis[(2,2,2-trifluoroacetyl)oxy]-9,30-dioxanonacyclo[29.11.1.110,18.04,42.012,17.021,25.033,38.039,43.022,44]tetratetracontan-14-yl] 3-formylbenzoate?
The canonical SMILES for [(1S,4R,5R,10R,12S,14R,17S,18S,20S,21R,22S,25R,26R,31R,33S,35R,38S,39S,41S,42R,43R,44R)-35-(3-formylbenzoyl)oxy-5,17,21,26,38,42-hexamethyl-8,29-dioxo-20,41-bis[(2,2,2-trifluoroacetyl)oxy]-9,30-dioxanonacyclo[29.11.1.110,18.04,42.012,17.021,25.033,38.039,43.022,44]tetratetracontan-14-yl] 3-formylbenzoate is C[C@@H]1CCC(=O)O[C@@H]2C[C@@H]3C[C@H](OC(=O)c4cccc(C=O)c4)CC[C@]3(C)[C@H]3C[C@H](OC(=O)C(F)(F)F)[C@]4(C)[C@H](CC[C@H]4[C@H]23)[C@H](C)CCC(=O)O[C@@H]2C[C@@H]3C[C@H](OC(=O)c4cccc(C=O)c4)CC[C@]3(C)[C@H]3C[C@H](OC(=O)C(F)(F)F)[C@]4(C)[C@@H]1CC[C@H]4[C@H]23.
What is the InChIKey of [(1S,4R,5R,10R,12S,14R,17S,18S,20S,21R,22S,25R,26R,31R,33S,35R,38S,39S,41S,42R,43R,44R)-35-(3-formylbenzoyl)oxy-5,17,21,26,38,42-hexamethyl-8,29-dioxo-20,41-bis[(2,2,2-trifluoroacetyl)oxy]-9,30-dioxanonacyclo[29.11.1.110,18.04,42.012,17.021,25.033,38.039,43.022,44]tetratetracontan-14-yl] 3-formylbenzoate?
The InChIKey is NDWKRZXEEUMFHM-ZKSHHVNESA-N. The full InChI is InChI=1S/C68H82F6O14/c1-35-13-19-55(77)85-52-30-42-28-44(84-60(80)40-12-8-10-38(26-40)34-76)22-24-64(42,4)50-32-54(88-62(82)68(72,73)74)66(6)46(16-18-48(66)58(50)52)36(2)14-20-56(78)86-51-29-41-27-43(83-59(79)39-11-7-9-37(25-39)33-75)21-23-63(41,3)49-31-53(87-61(81)67(69,70)71)65(5)45(35)15-17-47(65)57(49)51/h7-12,25-26,33-36,41-54,57-58H,13-24,27-32H2,1-6H3/t35-,36-,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51-,52-,53+,54+,57+,58+,63+,64+,65-,66-/m1/s1.
What are the key properties of [(1S,4R,5R,10R,12S,14R,17S,18S,20S,21R,22S,25R,26R,31R,33S,35R,38S,39S,41S,42R,43R,44R)-35-(3-formylbenzoyl)oxy-5,17,21,26,38,42-hexamethyl-8,29-dioxo-20,41-bis[(2,2,2-trifluoroacetyl)oxy]-9,30-dioxanonacyclo[29.11.1.110,18.04,42.012,17.021,25.033,38.039,43.022,44]tetratetracontan-14-yl] 3-formylbenzoate?
[(1S,4R,5R,10R,12S,14R,17S,18S,20S,21R,22S,25R,26R,31R,33S,35R,38S,39S,41S,42R,43R,44R)-35-(3-formylbenzoyl)oxy-5,17,21,26,38,42-hexamethyl-8,29-dioxo-20,41-bis[(2,2,2-trifluoroacetyl)oxy]-9,30-dioxanonacyclo[29.11.1.110,18.04,42.012,17.021,25.033,38.039,43.022,44]tetratetracontan-14-yl] 3-formylbenzoate has a molecular weight of 1237.38 g/mol, XLogP of 13.44, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R,10R,12S,14R,17S,18S,20S,21R,22S,25R,26R,31R,33S,35R,38S,39S,41S,42R,43R,44R)-35-(3-formylbenzoyl)oxy-5,17,21,26,38,42-hexamethyl-8,29-dioxo-20,41-bis[(2,2,2-trifluoroacetyl)oxy]-9,30-dioxanonacyclo[29.11.1.110,18.04,42.012,17.021,25.033,38.039,43.022,44]tetratetracontan-14-yl] 3-formylbenzoate is sourced from PubChem (CID 10843997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).