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

C44H56FN3O16 — CID 89370222

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

(2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 89370222) has the molecular formula C44H56FN3O16 and a molecular weight of 901.93 g/mol. Its IUPAC name is (2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxycarbonyl-2-(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-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 89370222
• Molecular Formula: C44H56FN3O16
• Molecular Weight: 901.93 g/mol
• Exact Mass: 901.36
• IUPAC Name: (2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• SMILES: COC(=O)C1CC(OC2OC(CO)C(O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)C(OC2OC(C)C(O)C(O)C2O)C(n2cc(-c3cccc(F)c3)nn2)C1
• InChI: InChI=1S/C44H56FN3O16/c1-22-33(50)35(52)36(53)43(59-22)64-37-29(48-20-28(46-47-48)25-14-9-15-27(45)17-25)18-26(41(56)58-2)19-30(37)61-44-39(63-42(57)24-12-7-4-8-13-24)38(34(51)32(21-49)62-44)60-31(40(54)55)16-23-10-5-3-6-11-23/h4,7-9,12-15,17,20,22-23,26,29-39,43-44,49-53H,3,5-6,10-11,16,18-19,21H2,1-2H3,(H,54,55)/t22?,26?,29?,30?,31-,32?,33?,34?,35?,36?,37?,38?,39?,43?,44?/m0/s1
• InChIKey: RMNVBTCTNUSOTI-MBFCNZQLSA-N
• XLogP: 1.92
• TPSA: 267.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.93
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxycarbonyl-2-(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-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 89370222) is (2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxycarbonyl-2-(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-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxycarbonyl-2-(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-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is COC(=O)C1CC(OC2OC(CO)C(O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)C(OC2OC(C)C(O)C(O)C2O)C(n2cc(-c3cccc(F)c3)nn2)C1.

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

The InChIKey is RMNVBTCTNUSOTI-MBFCNZQLSA-N. The full InChI is InChI=1S/C44H56FN3O16/c1-22-33(50)35(52)36(53)43(59-22)64-37-29(48-20-28(46-47-48)25-14-9-15-27(45)17-25)18-26(41(56)58-2)19-30(37)61-44-39(63-42(57)24-12-7-4-8-13-24)38(34(51)32(21-49)62-44)60-31(40(54)55)16-23-10-5-3-6-11-23/h4,7-9,12-15,17,20,22-23,26,29-39,43-44,49-53H,3,5-6,10-11,16,18-19,21H2,1-2H3,(H,54,55)/t22?,26?,29?,30?,31-,32?,33?,34?,35?,36?,37?,38?,39?,43?,44?/m0/s1.

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

(2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxycarbonyl-2-(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 901.93 g/mol, XLogP of 1.92, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxycarbonyl-2-(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 89370222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).