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

C38H48N2O15 — CID 25138849

About (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[2-(4-phenylphenyl)ethylamino]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)ethylamino]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 25138849) has the molecular formula C38H48N2O15 and a molecular weight of 772.80 g/mol. Its IUPAC name is (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[2-(4-phenylphenyl)ethylamino]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)ethylamino]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: 25138849
• Molecular Formula: C38H48N2O15
• Molecular Weight: 772.80 g/mol
• Exact Mass: 772.31
• IUPAC Name: (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[2-(4-phenylphenyl)ethylamino]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)CNCCc4ccc(-c5ccccc5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C38H48N2O15/c1-51-24-11-13-25(14-12-24)53-36-34(48)33(47)32(46)28(54-36)20-52-38(37(49)50)17-26(42)30(40-29(44)19-41)35(55-38)31(45)27(43)18-39-16-15-21-7-9-23(10-8-21)22-5-3-2-4-6-22/h2-14,26-28,30-36,39,41-43,45-48H,15-20H2,1H3,(H,40,44)(H,49,50)/t26-,27+,28+,30+,31+,32-,33-,34+,35+,36+,38+/m0/s1
• InChIKey: YMCSWNJBXCUFBI-GFAHYQBQSA-N
• XLogP: -1.47
• TPSA: 266.19 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.80
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[2-(4-phenylphenyl)ethylamino]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)ethylamino]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 25138849) is (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[2-(4-phenylphenyl)ethylamino]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)ethylamino]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)ethylamino]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)CNCCc4ccc(-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)ethylamino]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 YMCSWNJBXCUFBI-GFAHYQBQSA-N. The full InChI is InChI=1S/C38H48N2O15/c1-51-24-11-13-25(14-12-24)53-36-34(48)33(47)32(46)28(54-36)20-52-38(37(49)50)17-26(42)30(40-29(44)19-41)35(55-38)31(45)27(43)18-39-16-15-21-7-9-23(10-8-21)22-5-3-2-4-6-22/h2-14,26-28,30-36,39,41-43,45-48H,15-20H2,1H3,(H,40,44)(H,49,50)/t26-,27+,28+,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)ethylamino]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)ethylamino]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 772.80 g/mol, XLogP of -1.47, 17 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)ethylamino]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 25138849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).