(2S,3R,4S,5R,6S)-4-formyl-3,4,5-trihydroxy-6-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[(2R)-3-methyl-2-(2H-pyrrol-4-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid

C33H38N2O11 — CID 163159016

About (2S,3R,4S,5R,6S)-4-formyl-3,4,5-trihydroxy-6-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[(2R)-3-methyl-2-(2H-pyrrol-4-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid

(2S,3R,4S,5R,6S)-4-formyl-3,4,5-trihydroxy-6-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[(2R)-3-methyl-2-(2H-pyrrol-4-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid (PubChem CID 163159016) has the molecular formula C33H38N2O11 and a molecular weight of 638.67 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-4-formyl-3,4,5-trihydroxy-6-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[(2R)-3-methyl-2-(2H-pyrrol-4-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6S)-4-formyl-3,4,5-trihydroxy-6-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[(2R)-3-methyl-2-(2H-pyrrol-4-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid
• PubChem CID: 163159016
• Molecular Formula: C33H38N2O11
• Molecular Weight: 638.67 g/mol
• Exact Mass: 638.25
• IUPAC Name: (2S,3R,4S,5R,6S)-4-formyl-3,4,5-trihydroxy-6-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[(2R)-3-methyl-2-(2H-pyrrol-4-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid
• SMILES: CC(C)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(c2)OCC(c2ccc(O)cc2)=C3O)O[C@H](C(=O)O)[C@@H](O)[C@@]1(O)C=O)CC1=CCN=C1
• InChI: InChI=1S/C33H38N2O11/c1-18(2)21(11-19-9-10-34-13-19)14-35-16-32(42)31(46-28(30(40)41)29(39)33(32,43)17-36)45-23-7-8-24-26(12-23)44-15-25(27(24)38)20-3-5-22(37)6-4-20/h3-9,12-13,17-18,21,28-29,31,35,37-39,42-43H,10-11,14-16H2,1-2H3,(H,40,41)/t21-,28-,29+,31+,32-,33-/m0/s1
• InChIKey: YAJBRHBUJBGHMO-ISDGHEBUSA-N
• XLogP: 1.68
• TPSA: 207.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.67
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-4-formyl-3,4,5-trihydroxy-6-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[(2R)-3-methyl-2-(2H-pyrrol-4-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,3R,4S,5R,6S)-4-formyl-3,4,5-trihydroxy-6-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[(2R)-3-methyl-2-(2H-pyrrol-4-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid (CID 163159016) is (2S,3R,4S,5R,6S)-4-formyl-3,4,5-trihydroxy-6-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[(2R)-3-methyl-2-(2H-pyrrol-4-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3R,4S,5R,6S)-4-formyl-3,4,5-trihydroxy-6-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[(2R)-3-methyl-2-(2H-pyrrol-4-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,3R,4S,5R,6S)-4-formyl-3,4,5-trihydroxy-6-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[(2R)-3-methyl-2-(2H-pyrrol-4-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid is CC(C)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(c2)OCC(c2ccc(O)cc2)=C3O)O[C@H](C(=O)O)[C@@H](O)[C@@]1(O)C=O)CC1=CCN=C1.

What is the InChIKey of (2S,3R,4S,5R,6S)-4-formyl-3,4,5-trihydroxy-6-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[(2R)-3-methyl-2-(2H-pyrrol-4-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid?

The InChIKey is YAJBRHBUJBGHMO-ISDGHEBUSA-N. The full InChI is InChI=1S/C33H38N2O11/c1-18(2)21(11-19-9-10-34-13-19)14-35-16-32(42)31(46-28(30(40)41)29(39)33(32,43)17-36)45-23-7-8-24-26(12-23)44-15-25(27(24)38)20-3-5-22(37)6-4-20/h3-9,12-13,17-18,21,28-29,31,35,37-39,42-43H,10-11,14-16H2,1-2H3,(H,40,41)/t21-,28-,29+,31+,32-,33-/m0/s1.

What are the key properties of (2S,3R,4S,5R,6S)-4-formyl-3,4,5-trihydroxy-6-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[(2R)-3-methyl-2-(2H-pyrrol-4-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid?

(2S,3R,4S,5R,6S)-4-formyl-3,4,5-trihydroxy-6-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[(2R)-3-methyl-2-(2H-pyrrol-4-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid has a molecular weight of 638.67 g/mol, XLogP of 1.68, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6S)-4-formyl-3,4,5-trihydroxy-6-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[(2R)-3-methyl-2-(2H-pyrrol-4-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid is sourced from PubChem (CID 163159016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).