3-(4-tert-butylphenyl)-N-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,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]-1,2-oxazole-5-carboxamide

C56H84N2O36 — CID 21456760

IUPAC3-(4-tert-butylphenyl)-N-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,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]-1,2-oxazole-5-carboxamide
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)NC[C@@H]3O[C@@H]4O[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]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@H]4O)O[C@H]%10CO)O[C@H]9CO)O[C@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)on2)cc1
InChIInChI=1S/C56H84N2O36/c1-56(2,3)17-6-4-16(5-7-17)18-8-19(94-58-18)48(79)57-9-20-41-27(65)34(72)49(80-20)88-42-21(10-59)82-51(36(74)29(42)67)90-44-23(12-61)84-53(38(76)31(44)69)92-46-25(14-63)86-55(40(78)33(46)71)93-47-26(15-64)85-54(39(77)32(47)70)91-45-24(13-62)83-52(37(75)30(45)68)89-43-22(11-60)81-50(87-41)35(73)28(43)66/h4-8,20-47,49-55,59-78H,9-15H2,1-3H3,(H,57,79)/t20-,21+,22-,23+,24-,25+,26-,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+/m0/s1
InChIKeyNIUKQQXXUDLQFX-DFLCULIASA-N
MW1361.27 g/mol
LogP-11.84
Rot. Bonds10

About 3-(4-tert-butylphenyl)-N-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,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]-1,2-oxazole-5-carboxamide

3-(4-tert-butylphenyl)-N-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,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]-1,2-oxazole-5-carboxamide (PubChem CID 21456760) has the molecular formula C56H84N2O36 and a molecular weight of 1361.27 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,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]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,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]-1,2-oxazole-5-carboxamide
PubChem CID21456760
Molecular FormulaC56H84N2O36
Molecular Weight1361.27 g/mol
Exact Mass1360.48
IUPAC Name3-(4-tert-butylphenyl)-N-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,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]-1,2-oxazole-5-carboxamide
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)NC[C@@H]3O[C@@H]4O[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]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@H]4O)O[C@H]%10CO)O[C@H]9CO)O[C@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)on2)cc1
InChIInChI=1S/C56H84N2O36/c1-56(2,3)17-6-4-16(5-7-17)18-8-19(94-58-18)48(79)57-9-20-41-27(65)34(72)49(80-20)88-42-21(10-59)82-51(36(74)29(42)67)90-44-23(12-61)84-53(38(76)31(44)69)92-46-25(14-63)86-55(40(78)33(46)71)93-47-26(15-64)85-54(39(77)32(47)70)91-45-24(13-62)83-52(37(75)30(45)68)89-43-22(11-60)81-50(87-41)35(73)28(43)66/h4-8,20-47,49-55,59-78H,9-15H2,1-3H3,(H,57,79)/t20-,21+,22-,23+,24-,25+,26-,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+/m0/s1
InChIKeyNIUKQQXXUDLQFX-DFLCULIASA-N
XLogP-11.84
TPSA588.95 Ų
H-Bond Donors21
H-Bond Acceptors37
Rotatable Bonds10
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001361.27
LogP ≤ 5-11.84
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1037

Analyze 3-(4-tert-butylphenyl)-N-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,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]-1,2-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,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]-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,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]-1,2-oxazole-5-carboxamide (CID 21456760) is 3-(4-tert-butylphenyl)-N-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,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]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,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]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,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]-1,2-oxazole-5-carboxamide is CC(C)(C)c1ccc(-c2cc(C(=O)NC[C@@H]3O[C@@H]4O[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]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@H]4O)O[C@H]%10CO)O[C@H]9CO)O[C@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)on2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,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]-1,2-oxazole-5-carboxamide?
The InChIKey is NIUKQQXXUDLQFX-DFLCULIASA-N. The full InChI is InChI=1S/C56H84N2O36/c1-56(2,3)17-6-4-16(5-7-17)18-8-19(94-58-18)48(79)57-9-20-41-27(65)34(72)49(80-20)88-42-21(10-59)82-51(36(74)29(42)67)90-44-23(12-61)84-53(38(76)31(44)69)92-46-25(14-63)86-55(40(78)33(46)71)93-47-26(15-64)85-54(39(77)32(47)70)91-45-24(13-62)83-52(37(75)30(45)68)89-43-22(11-60)81-50(87-41)35(73)28(43)66/h4-8,20-47,49-55,59-78H,9-15H2,1-3H3,(H,57,79)/t20-,21+,22-,23+,24-,25+,26-,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+/m0/s1.
What are the key properties of 3-(4-tert-butylphenyl)-N-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,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]-1,2-oxazole-5-carboxamide?
3-(4-tert-butylphenyl)-N-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,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]-1,2-oxazole-5-carboxamide has a molecular weight of 1361.27 g/mol, XLogP of -11.84, 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,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,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]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 21456760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).