(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[3-(4-hydroxyphenyl)propanoylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid

C33H44N2O17 — CID 25140314

About (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[3-(4-hydroxyphenyl)propanoylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid

(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[3-(4-hydroxyphenyl)propanoylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid (PubChem CID 25140314) has the molecular formula C33H44N2O17 and a molecular weight of 740.71 g/mol. Its IUPAC name is (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[3-(4-hydroxyphenyl)propanoylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[3-(4-hydroxyphenyl)propanoylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid
• PubChem CID: 25140314
• Molecular Formula: C33H44N2O17
• Molecular Weight: 740.71 g/mol
• Exact Mass: 740.26
• IUPAC Name: (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[3-(4-hydroxyphenyl)propanoylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid
• SMILES: COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)CCc4ccc(O)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C33H44N2O17/c1-48-18-7-9-19(10-8-18)50-31-29(45)28(44)27(43)22(51-31)15-49-33(32(46)47)12-20(38)25(35-24(41)14-36)30(52-33)26(42)21(39)13-34-23(40)11-4-16-2-5-17(37)6-3-16/h2-3,5-10,20-22,25-31,36-39,42-45H,4,11-15H2,1H3,(H,34,40)(H,35,41)(H,46,47)/t20-,21+,22+,25+,26+,27-,28-,29+,30+,31+,33+/m0/s1
• InChIKey: UNCKPBBDZIWFPN-YFHCUYOWSA-N
• XLogP: -3.52
• TPSA: 303.49 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.71
LogP ≤ 5	-3.52
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[3-(4-hydroxyphenyl)propanoylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[3-(4-hydroxyphenyl)propanoylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid (CID 25140314) is (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[3-(4-hydroxyphenyl)propanoylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[3-(4-hydroxyphenyl)propanoylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[3-(4-hydroxyphenyl)propanoylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid is COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)CCc4ccc(O)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1.

What is the InChIKey of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[3-(4-hydroxyphenyl)propanoylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid?

The InChIKey is UNCKPBBDZIWFPN-YFHCUYOWSA-N. The full InChI is InChI=1S/C33H44N2O17/c1-48-18-7-9-19(10-8-18)50-31-29(45)28(44)27(43)22(51-31)15-49-33(32(46)47)12-20(38)25(35-24(41)14-36)30(52-33)26(42)21(39)13-34-23(40)11-4-16-2-5-17(37)6-3-16/h2-3,5-10,20-22,25-31,36-39,42-45H,4,11-15H2,1H3,(H,34,40)(H,35,41)(H,46,47)/t20-,21+,22+,25+,26+,27-,28-,29+,30+,31+,33+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[3-(4-hydroxyphenyl)propanoylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid?

(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[3-(4-hydroxyphenyl)propanoylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid has a molecular weight of 740.71 g/mol, XLogP of -3.52, 16 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[3-(4-hydroxyphenyl)propanoylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 25140314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).