4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid

C39H51NO14 — CID 163100643

About 4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid

4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid (PubChem CID 163100643) has the molecular formula C39H51NO14 and a molecular weight of 757.83 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid
• PubChem CID: 163100643
• Molecular Formula: C39H51NO14
• Molecular Weight: 757.83 g/mol
• Exact Mass: 757.33
• IUPAC Name: 4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid
• SMILES: CCc1cccc(CCOc2c(O)c(OC)cc(C(=O)OC[C@H]3O[C@@H](Oc4cc(N[C@H](C)CCC(C)C)c(C(=O)O)cc4OC)[C@H](O)[C@@H](O)[C@@H]3O)c2O)c1
• InChI: InChI=1S/C39H51NO14/c1-7-22-9-8-10-23(15-22)13-14-51-36-31(41)25(17-29(50-6)33(36)43)38(48)52-19-30-32(42)34(44)35(45)39(54-30)53-28-18-26(40-21(4)12-11-20(2)3)24(37(46)47)16-27(28)49-5/h8-10,15-18,20-21,30,32,34-35,39-45H,7,11-14,19H2,1-6H3,(H,46,47)/t21-,30-,32-,34+,35-,39-/m1/s1
• InChIKey: JBFYDKRFLXYXNM-CESPTZMFSA-N
• XLogP: 4.28
• TPSA: 222.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.83
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid?

The IUPAC name of 4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid (CID 163100643) is 4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid.

What is the SMILES notation for 4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid?

The canonical SMILES for 4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid is CCc1cccc(CCOc2c(O)c(OC)cc(C(=O)OC[C@H]3O[C@@H](Oc4cc(N[C@H](C)CCC(C)C)c(C(=O)O)cc4OC)[C@H](O)[C@@H](O)[C@@H]3O)c2O)c1.

What is the InChIKey of 4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid?

The InChIKey is JBFYDKRFLXYXNM-CESPTZMFSA-N. The full InChI is InChI=1S/C39H51NO14/c1-7-22-9-8-10-23(15-22)13-14-51-36-31(41)25(17-29(50-6)33(36)43)38(48)52-19-30-32(42)34(44)35(45)39(54-30)53-28-18-26(40-21(4)12-11-20(2)3)24(37(46)47)16-27(28)49-5/h8-10,15-18,20-21,30,32,34-35,39-45H,7,11-14,19H2,1-6H3,(H,46,47)/t21-,30-,32-,34+,35-,39-/m1/s1.

What are the key properties of 4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid?

4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid has a molecular weight of 757.83 g/mol, XLogP of 4.28, 18 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid is sourced from PubChem (CID 163100643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).