3-(4-tert-butylphenyl)-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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]-4,5-dihydro-1,2-oxazole-4-carboxamide

C56H86N2O36 — CID 15972474

IUPAC3-(4-tert-butylphenyl)-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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]-4,5-dihydro-1,2-oxazole-4-carboxamide
SMILESCC(C)(C)c1ccc(C2=NOCC2C(=O)NC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@H](O)[C@@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)cc1
InChIInChI=1S/C56H86N2O36/c1-56(2,3)17-6-4-16(5-7-17)26-18(15-80-58-26)48(79)57-8-19-41-27(65)34(72)49(81-19)89-42-20(9-59)83-51(36(74)29(42)67)91-44-22(11-61)85-53(38(76)31(44)69)93-46-24(13-63)87-55(40(78)33(46)71)94-47-25(14-64)86-54(39(77)32(47)70)92-45-23(12-62)84-52(37(75)30(45)68)90-43-21(10-60)82-50(88-41)35(73)28(43)66/h4-7,18-25,27-47,49-55,59-78H,8-15H2,1-3H3,(H,57,79)/t18?,19-,20-,21-,22-,23-,24-,25-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38+,39-,40-,41-,42-,43-,44-,45-,46-,47-,49-,50-,51-,52-,53-,54-,55-/m1/s1
InChIKeyGYQIEFIXFUZKLL-YXPUEYHMSA-N
MW1363.28 g/mol
LogP-12.76
Rot. Bonds10

About 3-(4-tert-butylphenyl)-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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]-4,5-dihydro-1,2-oxazole-4-carboxamide

3-(4-tert-butylphenyl)-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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]-4,5-dihydro-1,2-oxazole-4-carboxamide (PubChem CID 15972474) has the molecular formula C56H86N2O36 and a molecular weight of 1363.28 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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]-4,5-dihydro-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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]-4,5-dihydro-1,2-oxazole-4-carboxamide
PubChem CID15972474
Molecular FormulaC56H86N2O36
Molecular Weight1363.28 g/mol
Exact Mass1362.50
IUPAC Name3-(4-tert-butylphenyl)-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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]-4,5-dihydro-1,2-oxazole-4-carboxamide
SMILESCC(C)(C)c1ccc(C2=NOCC2C(=O)NC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@H](O)[C@@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)cc1
InChIInChI=1S/C56H86N2O36/c1-56(2,3)17-6-4-16(5-7-17)26-18(15-80-58-26)48(79)57-8-19-41-27(65)34(72)49(81-19)89-42-20(9-59)83-51(36(74)29(42)67)91-44-22(11-61)85-53(38(76)31(44)69)93-46-24(13-63)87-55(40(78)33(46)71)94-47-25(14-64)86-54(39(77)32(47)70)92-45-23(12-62)84-52(37(75)30(45)68)90-43-21(10-60)82-50(88-41)35(73)28(43)66/h4-7,18-25,27-47,49-55,59-78H,8-15H2,1-3H3,(H,57,79)/t18?,19-,20-,21-,22-,23-,24-,25-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38+,39-,40-,41-,42-,43-,44-,45-,46-,47-,49-,50-,51-,52-,53-,54-,55-/m1/s1
InChIKeyGYQIEFIXFUZKLL-YXPUEYHMSA-N
XLogP-12.76
TPSA584.51 Ų
H-Bond Donors21
H-Bond Acceptors37
Rotatable Bonds10
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001363.28
LogP ≤ 5-12.76
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1037

Analyze 3-(4-tert-butylphenyl)-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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]-4,5-dihydro-1,2-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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]-4,5-dihydro-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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]-4,5-dihydro-1,2-oxazole-4-carboxamide (CID 15972474) is 3-(4-tert-butylphenyl)-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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]-4,5-dihydro-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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]-4,5-dihydro-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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]-4,5-dihydro-1,2-oxazole-4-carboxamide is CC(C)(C)c1ccc(C2=NOCC2C(=O)NC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@H](O)[C@@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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]-4,5-dihydro-1,2-oxazole-4-carboxamide?
The InChIKey is GYQIEFIXFUZKLL-YXPUEYHMSA-N. The full InChI is InChI=1S/C56H86N2O36/c1-56(2,3)17-6-4-16(5-7-17)26-18(15-80-58-26)48(79)57-8-19-41-27(65)34(72)49(81-19)89-42-20(9-59)83-51(36(74)29(42)67)91-44-22(11-61)85-53(38(76)31(44)69)93-46-24(13-63)87-55(40(78)33(46)71)94-47-25(14-64)86-54(39(77)32(47)70)92-45-23(12-62)84-52(37(75)30(45)68)90-43-21(10-60)82-50(88-41)35(73)28(43)66/h4-7,18-25,27-47,49-55,59-78H,8-15H2,1-3H3,(H,57,79)/t18?,19-,20-,21-,22-,23-,24-,25-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38+,39-,40-,41-,42-,43-,44-,45-,46-,47-,49-,50-,51-,52-,53-,54-,55-/m1/s1.
What are the key properties of 3-(4-tert-butylphenyl)-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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]-4,5-dihydro-1,2-oxazole-4-carboxamide?
3-(4-tert-butylphenyl)-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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]-4,5-dihydro-1,2-oxazole-4-carboxamide has a molecular weight of 1363.28 g/mol, XLogP of -12.76, 10 rotatable bonds, 21 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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]-4,5-dihydro-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 15972474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).