(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2-naphthalen-2-ylacetyl)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

C36H44N2O16 — CID 25140600

About (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2-naphthalen-2-ylacetyl)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-naphthalen-2-ylacetyl)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 25140600) has the molecular formula C36H44N2O16 and a molecular weight of 760.75 g/mol. Its IUPAC name is (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2-naphthalen-2-ylacetyl)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-naphthalen-2-ylacetyl)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: 25140600
• Molecular Formula: C36H44N2O16
• Molecular Weight: 760.75 g/mol
• Exact Mass: 760.27
• IUPAC Name: (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2-naphthalen-2-ylacetyl)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)Cc4ccc5ccccc5c4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C36H44N2O16/c1-50-21-8-10-22(11-9-21)52-34-32(47)31(46)30(45)25(53-34)17-51-36(35(48)49)14-23(40)28(38-27(43)16-39)33(54-36)29(44)24(41)15-37-26(42)13-18-6-7-19-4-2-3-5-20(19)12-18/h2-12,23-25,28-34,39-41,44-47H,13-17H2,1H3,(H,37,42)(H,38,43)(H,48,49)/t23-,24+,25+,28+,29+,30-,31-,32+,33+,34+,36+/m0/s1
• InChIKey: BDPYJKQBNAKWGP-KBOYKCPCSA-N
• XLogP: -2.46
• TPSA: 283.26 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.75
LogP ≤ 5	-2.46
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-naphthalen-2-ylacetyl)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-naphthalen-2-ylacetyl)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 25140600) is (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2-naphthalen-2-ylacetyl)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-naphthalen-2-ylacetyl)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-naphthalen-2-ylacetyl)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)Cc4ccc5ccccc5c4)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-naphthalen-2-ylacetyl)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 BDPYJKQBNAKWGP-KBOYKCPCSA-N. The full InChI is InChI=1S/C36H44N2O16/c1-50-21-8-10-22(11-9-21)52-34-32(47)31(46)30(45)25(53-34)17-51-36(35(48)49)14-23(40)28(38-27(43)16-39)33(54-36)29(44)24(41)15-37-26(42)13-18-6-7-19-4-2-3-5-20(19)12-18/h2-12,23-25,28-34,39-41,44-47H,13-17H2,1H3,(H,37,42)(H,38,43)(H,48,49)/t23-,24+,25+,28+,29+,30-,31-,32+,33+,34+,36+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2-naphthalen-2-ylacetyl)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-naphthalen-2-ylacetyl)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 760.75 g/mol, XLogP of -2.46, 15 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-naphthalen-2-ylacetyl)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 25140600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).