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

C32H45NO7 — CID 155534804

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-methylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide
SMILESCc1cc(/C=C/C(C)(C)C(=O)NC(C)(C)CO)ccc1Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)cc1C
InChIInChI=1S/C32H45NO7/c1-18-12-20(3)24(29-28(38)27(37)26(36)25(16-34)40-29)15-23(18)14-22-9-8-21(13-19(22)2)10-11-31(4,5)30(39)33-32(6,7)17-35/h8-13,15,25-29,34-38H,14,16-17H2,1-7H3,(H,33,39)/b11-10+/t25-,26-,27+,28-,29+/m1/s1
InChIKeyIQQXSBWTAXVZMJ-NQANJDNISA-N
MW555.71 g/mol
LogP2.64
Rot. Bonds9

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-methylphenyl]-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-methylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide (PubChem CID 155534804) has the molecular formula C32H45NO7 and a molecular weight of 555.71 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-methylphenyl]-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-methylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide
PubChem CID155534804
Molecular FormulaC32H45NO7
Molecular Weight555.71 g/mol
Exact Mass555.32
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-methylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide
SMILESCc1cc(/C=C/C(C)(C)C(=O)NC(C)(C)CO)ccc1Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)cc1C
InChIInChI=1S/C32H45NO7/c1-18-12-20(3)24(29-28(38)27(37)26(36)25(16-34)40-29)15-23(18)14-22-9-8-21(13-19(22)2)10-11-31(4,5)30(39)33-32(6,7)17-35/h8-13,15,25-29,34-38H,14,16-17H2,1-7H3,(H,33,39)/b11-10+/t25-,26-,27+,28-,29+/m1/s1
InChIKeyIQQXSBWTAXVZMJ-NQANJDNISA-N
XLogP2.64
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.71
LogP ≤ 52.64
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-methylphenyl]-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-methylphenyl]-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-methylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide (CID 155534804) 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-methylphenyl]-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-methylphenyl]-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-methylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide is Cc1cc(/C=C/C(C)(C)C(=O)NC(C)(C)CO)ccc1Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)cc1C.
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-methylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide?
The InChIKey is IQQXSBWTAXVZMJ-NQANJDNISA-N. The full InChI is InChI=1S/C32H45NO7/c1-18-12-20(3)24(29-28(38)27(37)26(36)25(16-34)40-29)15-23(18)14-22-9-8-21(13-19(22)2)10-11-31(4,5)30(39)33-32(6,7)17-35/h8-13,15,25-29,34-38H,14,16-17H2,1-7H3,(H,33,39)/b11-10+/t25-,26-,27+,28-,29+/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-methylphenyl]-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-methylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide has a molecular weight of 555.71 g/mol, XLogP of 2.64, 9 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-methylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylbut-3-enamide is sourced from PubChem (CID 155534804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).