(2S)-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S,5R)-3-methyl-5-[2-[1-[4-(5-nitroindol-1-yl)butyl]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

C52H70N6O17 — CID 56941005

About (2S)-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S,5R)-3-methyl-5-[2-[1-[4-(5-nitroindol-1-yl)butyl]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-[4-(5-nitroindol-1-yl)butyl]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 56941005) has the molecular formula C52H70N6O17 and a molecular weight of 1051.16 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-[4-(5-nitroindol-1-yl)butyl]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-[4-(5-nitroindol-1-yl)butyl]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: 56941005
• Molecular Formula: C52H70N6O17
• Molecular Weight: 1051.16 g/mol
• Exact Mass: 1050.48
• 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-[4-(5-nitroindol-1-yl)butyl]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(CCCCn4ccc5cc([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/C52H70N6O17/c1-29-23-34(48(64)53-19-17-35-27-57(55-54-35)21-10-9-20-56-22-18-33-25-36(58(68)69)15-16-37(33)56)26-38(45(29)75-51-44(63)43(62)41(60)30(2)70-51)72-52-47(74-50(67)32-13-7-4-8-14-32)46(42(61)40(28-59)73-52)71-39(49(65)66)24-31-11-5-3-6-12-31/h4,7-8,13-16,18,22,25,27,29-31,34,38-47,51-52,59-63H,3,5-6,9-12,17,19-21,23-24,26,28H2,1-2H3,(H,53,64)(H,65,66)/t29-,30-,34+,38+,39-,40+,41+,42-,43+,44-,45+,46-,47+,51-,52+/m0/s1
• InChIKey: XLCQIRNUDQYDQJ-HHAUDNNZSA-N
• XLogP: 3.04
• TPSA: 318.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.16
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(5-nitroindol-1-yl)butyl]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-[4-(5-nitroindol-1-yl)butyl]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 56941005) is (2S)-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S,5R)-3-methyl-5-[2-[1-[4-(5-nitroindol-1-yl)butyl]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-[4-(5-nitroindol-1-yl)butyl]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-[4-(5-nitroindol-1-yl)butyl]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(CCCCn4ccc5cc([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-[4-(5-nitroindol-1-yl)butyl]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 XLCQIRNUDQYDQJ-HHAUDNNZSA-N. The full InChI is InChI=1S/C52H70N6O17/c1-29-23-34(48(64)53-19-17-35-27-57(55-54-35)21-10-9-20-56-22-18-33-25-36(58(68)69)15-16-37(33)56)26-38(45(29)75-51-44(63)43(62)41(60)30(2)70-51)72-52-47(74-50(67)32-13-7-4-8-14-32)46(42(61)40(28-59)73-52)71-39(49(65)66)24-31-11-5-3-6-12-31/h4,7-8,13-16,18,22,25,27,29-31,34,38-47,51-52,59-63H,3,5-6,9-12,17,19-21,23-24,26,28H2,1-2H3,(H,53,64)(H,65,66)/t29-,30-,34+,38+,39-,40+,41+,42-,43+,44-,45+,46-,47+,51-,52+/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-[4-(5-nitroindol-1-yl)butyl]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-[4-(5-nitroindol-1-yl)butyl]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 1051.16 g/mol, XLogP of 3.04, 22 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-[4-(5-nitroindol-1-yl)butyl]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 56941005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).