(2S)-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3S,4R)-2-[(3,4-dimethoxyphenyl)carbamoyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

C42H57NO18 — CID 10887457

About (2S)-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3S,4R)-2-[(3,4-dimethoxyphenyl)carbamoyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

(2S)-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3S,4R)-2-[(3,4-dimethoxyphenyl)carbamoyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 10887457) has the molecular formula C42H57NO18 and a molecular weight of 863.91 g/mol. Its IUPAC name is (2S)-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3S,4R)-2-[(3,4-dimethoxyphenyl)carbamoyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3S,4R)-2-[(3,4-dimethoxyphenyl)carbamoyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 10887457
• Molecular Formula: C42H57NO18
• Molecular Weight: 863.91 g/mol
• Exact Mass: 863.36
• IUPAC Name: (2S)-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3S,4R)-2-[(3,4-dimethoxyphenyl)carbamoyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• SMILES: COc1ccc(NC(=O)[C@H]2OCC[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC4CCCCC4)C(=O)O)[C@H]3OC(=O)c3ccccc3)[C@@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1OC
• InChI: InChI=1S/C42H57NO18/c1-21-30(45)32(47)33(48)41(56-21)61-34-26(16-17-55-36(34)38(49)43-24-14-15-25(53-2)27(19-24)54-3)58-42-37(60-40(52)23-12-8-5-9-13-23)35(31(46)29(20-44)59-42)57-28(39(50)51)18-22-10-6-4-7-11-22/h5,8-9,12-15,19,21-22,26,28-37,41-42,44-48H,4,6-7,10-11,16-18,20H2,1-3H3,(H,43,49)(H,50,51)/t21-,26+,28-,29+,30+,31-,32+,33-,34-,35-,36-,37+,41-,42+/m0/s1
• InChIKey: FRQPFRFNLMMRFZ-UJASMYLCSA-N
• XLogP: 1.14
• TPSA: 267.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.91
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3S,4R)-2-[(3,4-dimethoxyphenyl)carbamoyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The IUPAC name of (2S)-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3S,4R)-2-[(3,4-dimethoxyphenyl)carbamoyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 10887457) is (2S)-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3S,4R)-2-[(3,4-dimethoxyphenyl)carbamoyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

What is the SMILES notation for (2S)-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3S,4R)-2-[(3,4-dimethoxyphenyl)carbamoyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The canonical SMILES for (2S)-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3S,4R)-2-[(3,4-dimethoxyphenyl)carbamoyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is COc1ccc(NC(=O)[C@H]2OCC[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC4CCCCC4)C(=O)O)[C@H]3OC(=O)c3ccccc3)[C@@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1OC.

What is the InChIKey of (2S)-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3S,4R)-2-[(3,4-dimethoxyphenyl)carbamoyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The InChIKey is FRQPFRFNLMMRFZ-UJASMYLCSA-N. The full InChI is InChI=1S/C42H57NO18/c1-21-30(45)32(47)33(48)41(56-21)61-34-26(16-17-55-36(34)38(49)43-24-14-15-25(53-2)27(19-24)54-3)58-42-37(60-40(52)23-12-8-5-9-13-23)35(31(46)29(20-44)59-42)57-28(39(50)51)18-22-10-6-4-7-11-22/h5,8-9,12-15,19,21-22,26,28-37,41-42,44-48H,4,6-7,10-11,16-18,20H2,1-3H3,(H,43,49)(H,50,51)/t21-,26+,28-,29+,30+,31-,32+,33-,34-,35-,36-,37+,41-,42+/m0/s1.

What are the key properties of (2S)-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3S,4R)-2-[(3,4-dimethoxyphenyl)carbamoyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

(2S)-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3S,4R)-2-[(3,4-dimethoxyphenyl)carbamoyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 863.91 g/mol, XLogP of 1.14, 16 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3S,4R)-2-[(3,4-dimethoxyphenyl)carbamoyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 10887457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).