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

C58H73FN6O19 — CID 158134800

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

(2S)-2-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-3-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 158134800) has the molecular formula C58H73FN6O19 and a molecular weight of 1177.24 g/mol. Its IUPAC name is (2S)-2-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-3-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,4S,5S)-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-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-3-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 158134800
• Molecular Formula: C58H73FN6O19
• Molecular Weight: 1177.24 g/mol
• Exact Mass: 1176.49
• IUPAC Name: (2S)-2-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-3-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• SMILES: Cc1cccc(-c2cn(C3C(O)[C@@H](OCC4CC(n5cc(-c6cccc(F)c6)nn5)[C@@H](O[C@@H]5OC(C)[C@@H](O)[C@H](O)C5O)[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)C(O[C@@H](CC6CCCCC6)C(=O)O)C5OC(=O)c5ccccc5)C4)OC(CO)[C@H]3O)nn2)c1
• InChI: InChI=1S/C58H73FN6O19/c1-29-11-9-16-34(19-29)38-25-65(63-61-38)44-46(69)42(26-66)81-56(48(44)71)77-28-32-20-39(64-24-37(60-62-64)35-17-10-18-36(59)23-35)51(84-57-50(73)49(72)45(68)30(2)78-57)40(22-32)80-58-53(83-55(76)33-14-7-4-8-15-33)52(47(70)43(27-67)82-58)79-41(54(74)75)21-31-12-5-3-6-13-31/h4,7-11,14-19,23-25,30-32,39-53,56-58,66-73H,3,5-6,12-13,20-22,26-28H2,1-2H3,(H,74,75)/t30?,32?,39?,40-,41+,42?,43+,44?,45-,46-,47+,48?,49+,50?,51-,52?,53?,56+,57+,58-/m1/s1
• InChIKey: LHCOYYHQQFFPQW-HSECILIMSA-N
• XLogP: 2.01
• TPSA: 351.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.24
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-3-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,4S,5S)-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-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-3-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 158134800) is (2S)-2-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-3-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,4S,5S)-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-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-3-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,4S,5S)-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-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-3-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is Cc1cccc(-c2cn(C3C(O)[C@@H](OCC4CC(n5cc(-c6cccc(F)c6)nn5)[C@@H](O[C@@H]5OC(C)[C@@H](O)[C@H](O)C5O)[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)C(O[C@@H](CC6CCCCC6)C(=O)O)C5OC(=O)c5ccccc5)C4)OC(CO)[C@H]3O)nn2)c1.

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

The InChIKey is LHCOYYHQQFFPQW-HSECILIMSA-N. The full InChI is InChI=1S/C58H73FN6O19/c1-29-11-9-16-34(19-29)38-25-65(63-61-38)44-46(69)42(26-66)81-56(48(44)71)77-28-32-20-39(64-24-37(60-62-64)35-17-10-18-36(59)23-35)51(84-57-50(73)49(72)45(68)30(2)78-57)40(22-32)80-58-53(83-55(76)33-14-7-4-8-15-33)52(47(70)43(27-67)82-58)79-41(54(74)75)21-31-12-5-3-6-13-31/h4,7-11,14-19,23-25,30-32,39-53,56-58,66-73H,3,5-6,12-13,20-22,26-28H2,1-2H3,(H,74,75)/t30?,32?,39?,40-,41+,42?,43+,44?,45-,46-,47+,48?,49+,50?,51-,52?,53?,56+,57+,58-/m1/s1.

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

(2S)-2-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-3-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,4S,5S)-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 1177.24 g/mol, XLogP of 2.01, 20 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-3-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,4S,5S)-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 158134800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).