(2S)-2-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-3-ethyl-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

C51H68F3N3O19 — CID 155654867

About (2S)-2-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-3-ethyl-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-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-3-ethyl-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 155654867) has the molecular formula C51H68F3N3O19 and a molecular weight of 1084.10 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-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-3-ethyl-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-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-3-ethyl-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: 155654867
• Molecular Formula: C51H68F3N3O19
• Molecular Weight: 1084.10 g/mol
• Exact Mass: 1083.44
• IUPAC Name: (2S)-2-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-3-ethyl-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: CCC1CC(CO[C@H]2OC(CO)[C@@H](O)C(n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)[C@@H]1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C51H68F3N3O19/c1-3-26-14-25(22-69-49-41(63)37(39(61)34(20-58)73-49)57-19-31(55-56-57)28-17-29(52)36(54)30(53)18-28)16-32(44(26)76-50-43(65)42(64)38(60)23(2)70-50)72-51-46(75-48(68)27-12-8-5-9-13-27)45(40(62)35(21-59)74-51)71-33(47(66)67)15-24-10-6-4-7-11-24/h5,8-9,12-13,17-19,23-26,32-35,37-46,49-51,58-65H,3-4,6-7,10-11,14-16,20-22H2,1-2H3,(H,66,67)/t23?,25?,26?,32-,33+,34?,35+,37?,38-,39-,40+,41?,42+,43?,44-,45?,46?,49+,50+,51-/m1/s1
• InChIKey: URSOYJYGHXWHLY-XVSGBOFHSA-N
• XLogP: 1.51
• TPSA: 320.76 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.10
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-3-ethyl-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-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-3-ethyl-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 155654867) is (2S)-2-[(2R,5S,6S)-3-benzoyloxy-2-[(1R,2R)-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-3-ethyl-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-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-3-ethyl-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-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-3-ethyl-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 CCC1CC(CO[C@H]2OC(CO)[C@@H](O)C(n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)[C@@H]1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O.

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-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-3-ethyl-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 URSOYJYGHXWHLY-XVSGBOFHSA-N. The full InChI is InChI=1S/C51H68F3N3O19/c1-3-26-14-25(22-69-49-41(63)37(39(61)34(20-58)73-49)57-19-31(55-56-57)28-17-29(52)36(54)30(53)18-28)16-32(44(26)76-50-43(65)42(64)38(60)23(2)70-50)72-51-46(75-48(68)27-12-8-5-9-13-27)45(40(62)35(21-59)74-51)71-33(47(66)67)15-24-10-6-4-7-11-24/h5,8-9,12-13,17-19,23-26,32-35,37-46,49-51,58-65H,3-4,6-7,10-11,14-16,20-22H2,1-2H3,(H,66,67)/t23?,25?,26?,32-,33+,34?,35+,37?,38-,39-,40+,41?,42+,43?,44-,45?,46?,49+,50+,51-/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-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-3-ethyl-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-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-3-ethyl-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 1084.10 g/mol, XLogP of 1.51, 19 rotatable bonds, 9 hydrogen bond donors, and 21 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-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-3-ethyl-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 155654867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).