(2S)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,5R)-5-tert-butyl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

C38H58O14 — CID 67244888

About (2S)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,5R)-5-tert-butyl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

(2S)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,5R)-5-tert-butyl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 67244888) has the molecular formula C38H58O14 and a molecular weight of 738.87 g/mol. Its IUPAC name is (2S)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,5R)-5-tert-butyl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,5R)-5-tert-butyl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 67244888
• Molecular Formula: C38H58O14
• Molecular Weight: 738.87 g/mol
• Exact Mass: 738.38
• IUPAC Name: (2S)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,5R)-5-tert-butyl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• SMILES: C[C@H]1O[C@@H](O[C@@H]2CC[C@@H](C(C)(C)C)C[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@H]2OC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C38H58O14/c1-20-28(40)30(42)31(43)36(47-20)49-24-16-15-23(38(2,3)4)18-25(24)50-37-33(52-35(46)22-13-9-6-10-14-22)32(29(41)27(19-39)51-37)48-26(34(44)45)17-21-11-7-5-8-12-21/h6,9-10,13-14,20-21,23-33,36-37,39-43H,5,7-8,11-12,15-19H2,1-4H3,(H,44,45)/t20-,23-,24-,25-,26+,27-,28+,29+,30+,31-,32+,33-,36+,37+/m1/s1
• InChIKey: YTRLHJQUPNLZCF-JVZNVUPCSA-N
• XLogP: 2.54
• TPSA: 210.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.87
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,5R)-5-tert-butyl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The IUPAC name of (2S)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,5R)-5-tert-butyl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 67244888) is (2S)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,5R)-5-tert-butyl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

What is the SMILES notation for (2S)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,5R)-5-tert-butyl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The canonical SMILES for (2S)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,5R)-5-tert-butyl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is C[C@H]1O[C@@H](O[C@@H]2CC[C@@H](C(C)(C)C)C[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@H]2OC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,5R)-5-tert-butyl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The InChIKey is YTRLHJQUPNLZCF-JVZNVUPCSA-N. The full InChI is InChI=1S/C38H58O14/c1-20-28(40)30(42)31(43)36(47-20)49-24-16-15-23(38(2,3)4)18-25(24)50-37-33(52-35(46)22-13-9-6-10-14-22)32(29(41)27(19-39)51-37)48-26(34(44)45)17-21-11-7-5-8-12-21/h6,9-10,13-14,20-21,23-33,36-37,39-43H,5,7-8,11-12,15-19H2,1-4H3,(H,44,45)/t20-,23-,24-,25-,26+,27-,28+,29+,30+,31-,32+,33-,36+,37+/m1/s1.

What are the key properties of (2S)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,5R)-5-tert-butyl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

(2S)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,5R)-5-tert-butyl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 738.87 g/mol, XLogP of 2.54, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,5R)-5-tert-butyl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 67244888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).