(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]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

C38H46N2O16 — CID 25140599

About (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]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-[[2-(4-phenylphenyl)acetyl]amino]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 25140599) has the molecular formula C38H46N2O16 and a molecular weight of 786.78 g/mol. Its IUPAC name is (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]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-[[2-(4-phenylphenyl)acetyl]amino]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: 25140599
• Molecular Formula: C38H46N2O16
• Molecular Weight: 786.78 g/mol
• Exact Mass: 786.28
• IUPAC Name: (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]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)Cc4ccc(-c5ccccc5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C38H46N2O16/c1-52-23-11-13-24(14-12-23)54-36-34(49)33(48)32(47)27(55-36)19-53-38(37(50)51)16-25(42)30(40-29(45)18-41)35(56-38)31(46)26(43)17-39-28(44)15-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h2-14,25-27,30-36,41-43,46-49H,15-19H2,1H3,(H,39,44)(H,40,45)(H,50,51)/t25-,26+,27+,30+,31+,32-,33-,34+,35+,36+,38+/m0/s1
• InChIKey: YQANNYHXHYZUPK-ZSGSMGMISA-N
• XLogP: -1.95
• TPSA: 283.26 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.78
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]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-[[2-(4-phenylphenyl)acetyl]amino]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 25140599) is (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]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-[[2-(4-phenylphenyl)acetyl]amino]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-[[2-(4-phenylphenyl)acetyl]amino]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)Cc4ccc(-c5ccccc5)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-[[2-(4-phenylphenyl)acetyl]amino]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 YQANNYHXHYZUPK-ZSGSMGMISA-N. The full InChI is InChI=1S/C38H46N2O16/c1-52-23-11-13-24(14-12-23)54-36-34(49)33(48)32(47)27(55-36)19-53-38(37(50)51)16-25(42)30(40-29(45)18-41)35(56-38)31(46)26(43)17-39-28(44)15-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h2-14,25-27,30-36,41-43,46-49H,15-19H2,1H3,(H,39,44)(H,40,45)(H,50,51)/t25-,26+,27+,30+,31+,32-,33-,34+,35+,36+,38+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]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-[[2-(4-phenylphenyl)acetyl]amino]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 786.78 g/mol, XLogP of -1.95, 16 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]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 25140599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).