(2S)-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S,5R)-3-methyl-5-[2-[1-[3-(5-nitroindol-1-yl)propyl]triazol-4-yl]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid

C51H68N6O17 — CID 56941004

About (2S)-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S,5R)-3-methyl-5-[2-[1-[3-(5-nitroindol-1-yl)propyl]triazol-4-yl]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid

(2S)-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S,5R)-3-methyl-5-[2-[1-[3-(5-nitroindol-1-yl)propyl]triazol-4-yl]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 56941004) has the molecular formula C51H68N6O17 and a molecular weight of 1037.13 g/mol. Its IUPAC name is (2S)-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S,5R)-3-methyl-5-[2-[1-[3-(5-nitroindol-1-yl)propyl]triazol-4-yl]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S,5R)-3-methyl-5-[2-[1-[3-(5-nitroindol-1-yl)propyl]triazol-4-yl]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 56941004
• Molecular Formula: C51H68N6O17
• Molecular Weight: 1037.13 g/mol
• Exact Mass: 1036.46
• IUPAC Name: (2S)-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S,5R)-3-methyl-5-[2-[1-[3-(5-nitroindol-1-yl)propyl]triazol-4-yl]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid
• SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](C)C[C@@H](C(=O)NCCc3cn(CCCn4ccc5cc([N+](=O)[O-])ccc54)nn3)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/C51H68N6O17/c1-28-22-33(47(63)52-18-16-34-26-56(54-53-34)20-9-19-55-21-17-32-24-35(57(67)68)14-15-36(32)55)25-37(44(28)74-50-43(62)42(61)40(59)29(2)69-50)71-51-46(73-49(66)31-12-7-4-8-13-31)45(41(60)39(27-58)72-51)70-38(48(64)65)23-30-10-5-3-6-11-30/h4,7-8,12-15,17,21,24,26,28-30,33,37-46,50-51,58-62H,3,5-6,9-11,16,18-20,22-23,25,27H2,1-2H3,(H,52,63)(H,64,65)/t28-,29-,33+,37+,38-,39+,40+,41-,42+,43-,44+,45-,46+,50-,51+/m0/s1
• InChIKey: PAXHBKXCWIWGPH-TZDZEAQYSA-N
• XLogP: 2.65
• TPSA: 318.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.13
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S,5R)-3-methyl-5-[2-[1-[3-(5-nitroindol-1-yl)propyl]triazol-4-yl]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The IUPAC name of (2S)-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S,5R)-3-methyl-5-[2-[1-[3-(5-nitroindol-1-yl)propyl]triazol-4-yl]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 56941004) is (2S)-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S,5R)-3-methyl-5-[2-[1-[3-(5-nitroindol-1-yl)propyl]triazol-4-yl]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid.

What is the SMILES notation for (2S)-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S,5R)-3-methyl-5-[2-[1-[3-(5-nitroindol-1-yl)propyl]triazol-4-yl]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The canonical SMILES for (2S)-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S,5R)-3-methyl-5-[2-[1-[3-(5-nitroindol-1-yl)propyl]triazol-4-yl]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid is C[C@@H]1O[C@@H](O[C@@H]2[C@@H](C)C[C@@H](C(=O)NCCc3cn(CCCn4ccc5cc([N+](=O)[O-])ccc54)nn3)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-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S,5R)-3-methyl-5-[2-[1-[3-(5-nitroindol-1-yl)propyl]triazol-4-yl]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The InChIKey is PAXHBKXCWIWGPH-TZDZEAQYSA-N. The full InChI is InChI=1S/C51H68N6O17/c1-28-22-33(47(63)52-18-16-34-26-56(54-53-34)20-9-19-55-21-17-32-24-35(57(67)68)14-15-36(32)55)25-37(44(28)74-50-43(62)42(61)40(59)29(2)69-50)71-51-46(73-49(66)31-12-7-4-8-13-31)45(41(60)39(27-58)72-51)70-38(48(64)65)23-30-10-5-3-6-11-30/h4,7-8,12-15,17,21,24,26,28-30,33,37-46,50-51,58-62H,3,5-6,9-11,16,18-20,22-23,25,27H2,1-2H3,(H,52,63)(H,64,65)/t28-,29-,33+,37+,38-,39+,40+,41-,42+,43-,44+,45-,46+,50-,51+/m0/s1.

What are the key properties of (2S)-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S,5R)-3-methyl-5-[2-[1-[3-(5-nitroindol-1-yl)propyl]triazol-4-yl]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid?

(2S)-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S,5R)-3-methyl-5-[2-[1-[3-(5-nitroindol-1-yl)propyl]triazol-4-yl]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 1037.13 g/mol, XLogP of 2.65, 21 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S,5R)-3-methyl-5-[2-[1-[3-(5-nitroindol-1-yl)propyl]triazol-4-yl]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 56941004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).