(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]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

C37H44N2O17 — CID 25140735

About (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]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-[[4-(4-hydroxyphenyl)benzoyl]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 25140735) has the molecular formula C37H44N2O17 and a molecular weight of 788.76 g/mol. Its IUPAC name is (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]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-[[4-(4-hydroxyphenyl)benzoyl]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: 25140735
• Molecular Formula: C37H44N2O17
• Molecular Weight: 788.76 g/mol
• Exact Mass: 788.26
• IUPAC Name: (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]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)c4ccc(-c5ccc(O)cc5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C37H44N2O17/c1-52-22-10-12-23(13-11-22)54-35-32(48)31(47)30(46)26(55-35)17-53-37(36(50)51)14-24(42)28(39-27(44)16-40)33(56-37)29(45)25(43)15-38-34(49)20-4-2-18(3-5-20)19-6-8-21(41)9-7-19/h2-13,24-26,28-33,35,40-43,45-48H,14-17H2,1H3,(H,38,49)(H,39,44)(H,50,51)/t24-,25+,26+,28+,29+,30-,31-,32+,33+,35+,37+/m0/s1
• InChIKey: RHNNBOLUOGPAJV-CYOLFESQSA-N
• XLogP: -2.17
• TPSA: 303.49 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.76
LogP ≤ 5	-2.17
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-[[4-(4-hydroxyphenyl)benzoyl]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-[[4-(4-hydroxyphenyl)benzoyl]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 25140735) is (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]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-[[4-(4-hydroxyphenyl)benzoyl]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-[[4-(4-hydroxyphenyl)benzoyl]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)c4ccc(-c5ccc(O)cc5)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-[[4-(4-hydroxyphenyl)benzoyl]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 RHNNBOLUOGPAJV-CYOLFESQSA-N. The full InChI is InChI=1S/C37H44N2O17/c1-52-22-10-12-23(13-11-22)54-35-32(48)31(47)30(46)26(55-35)17-53-37(36(50)51)14-24(42)28(39-27(44)16-40)33(56-37)29(45)25(43)15-38-34(49)20-4-2-18(3-5-20)19-6-8-21(41)9-7-19/h2-13,24-26,28-33,35,40-43,45-48H,14-17H2,1H3,(H,38,49)(H,39,44)(H,50,51)/t24-,25+,26+,28+,29+,30-,31-,32+,33+,35+,37+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]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-[[4-(4-hydroxyphenyl)benzoyl]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 788.76 g/mol, XLogP of -2.17, 15 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-[[4-(4-hydroxyphenyl)benzoyl]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 25140735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).