(E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-propan-2-ylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide

C34H49NO7 — CID 155527667

IUPAC(E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-propan-2-ylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide
SMILESCc1cc(C)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(/C=C/C(C)(C)C(=O)NC(C)(C)CO)cc1C(C)C
InChIInChI=1S/C34H49NO7/c1-19(2)25-14-22(11-12-33(5,6)32(41)35-34(7,8)18-37)9-10-23(25)15-24-16-26(21(4)13-20(24)3)31-30(40)29(39)28(38)27(17-36)42-31/h9-14,16,19,27-31,36-40H,15,17-18H2,1-8H3,(H,35,41)/b12-11+/t27-,28-,29+,30-,31+/m1/s1
InChIKeyXCLMQLPTGZPJTO-JMDDWNQGSA-N
MW583.77 g/mol
LogP3.46
Rot. Bonds10

About (E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-propan-2-ylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide

(E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-propan-2-ylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide (PubChem CID 155527667) has the molecular formula C34H49NO7 and a molecular weight of 583.77 g/mol. Its IUPAC name is (E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-propan-2-ylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide.

Molecular Properties

Compound Name(E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-propan-2-ylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide
PubChem CID155527667
Molecular FormulaC34H49NO7
Molecular Weight583.77 g/mol
Exact Mass583.35
IUPAC Name(E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-propan-2-ylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide
SMILESCc1cc(C)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(/C=C/C(C)(C)C(=O)NC(C)(C)CO)cc1C(C)C
InChIInChI=1S/C34H49NO7/c1-19(2)25-14-22(11-12-33(5,6)32(41)35-34(7,8)18-37)9-10-23(25)15-24-16-26(21(4)13-20(24)3)31-30(40)29(39)28(38)27(17-36)42-31/h9-14,16,19,27-31,36-40H,15,17-18H2,1-8H3,(H,35,41)/b12-11+/t27-,28-,29+,30-,31+/m1/s1
InChIKeyXCLMQLPTGZPJTO-JMDDWNQGSA-N
XLogP3.46
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.77
LogP ≤ 53.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-propan-2-ylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-propan-2-ylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide?
The IUPAC name of (E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-propan-2-ylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide (CID 155527667) is (E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-propan-2-ylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide.
What is the SMILES notation for (E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-propan-2-ylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide?
The canonical SMILES for (E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-propan-2-ylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide is Cc1cc(C)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(/C=C/C(C)(C)C(=O)NC(C)(C)CO)cc1C(C)C.
What is the InChIKey of (E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-propan-2-ylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide?
The InChIKey is XCLMQLPTGZPJTO-JMDDWNQGSA-N. The full InChI is InChI=1S/C34H49NO7/c1-19(2)25-14-22(11-12-33(5,6)32(41)35-34(7,8)18-37)9-10-23(25)15-24-16-26(21(4)13-20(24)3)31-30(40)29(39)28(38)27(17-36)42-31/h9-14,16,19,27-31,36-40H,15,17-18H2,1-8H3,(H,35,41)/b12-11+/t27-,28-,29+,30-,31+/m1/s1.
What are the key properties of (E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-propan-2-ylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide?
(E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-propan-2-ylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide has a molecular weight of 583.77 g/mol, XLogP of 3.46, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[[2,4-dimethyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-3-propan-2-ylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide is sourced from PubChem (CID 155527667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).