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

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

(2S)-2-[(2S,3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-[3-[1-[2-(5-nitroindol-1-yl)ethyl]triazol-4-yl]propanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 160919081) has the molecular formula C50H65N5O17 and a molecular weight of 1008.09 g/mol. Its IUPAC name is (2S)-2-[(2S,3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-[3-[1-[2-(5-nitroindol-1-yl)ethyl]triazol-4-yl]propanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name	(2S)-2-[(2S,3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-[3-[1-[2-(5-nitroindol-1-yl)ethyl]triazol-4-yl]propanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid
PubChem CID	160919081
Molecular Formula	C50H65N5O17
Molecular Weight	1008.09 g/mol
Exact Mass	1007.44
IUPAC Name	(2S)-2-[(2S,3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-[3-[1-[2-(5-nitroindol-1-yl)ethyl]triazol-4-yl]propanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid
SMILES	CC1O[C@@H](O[C@@H]2C(C)CC(C(=O)CCc3cn(CCn4ccc5cc([N+](=O)[O-])ccc54)nn3)C[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)C(O)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C50H65N5O17/c1-27-21-32(36(57)16-13-33-25-54(52-51-33)20-19-53-18-17-31-23-34(55(65)66)14-15-35(31)53)24-37(44(27)72-49-43(61)42(60)40(58)28(2)67-49)69-50-46(71-48(64)30-11-7-4-8-12-30)45(41(59)39(26-56)70-50)68-38(47(62)63)22-29-9-5-3-6-10-29/h4,7-8,11-12,14-15,17-18,23,25,27-29,32,37-46,49-50,56,58-61H,3,5-6,9-10,13,16,19-22,24,26H2,1-2H3,(H,62,63)/t27?,28?,32?,37-,38+,39+,40-,41+,42+,43?,44-,45?,46?,49+,50-/m1/s1
InChIKey	ZEBTVQDTCHGLCA-ARFXBGDPSA-N
XLogP	3.10
TPSA	306.75 Å²
H-Bond Donors	6
H-Bond Acceptors	20
Rotatable Bonds	20
Heavy Atoms	72
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.09
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	6
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'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(2S,3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-[3-[1-[2-(5-nitroindol-1-yl)ethyl]triazol-4-yl]propanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 160919081) is (2S)-2-[(2S,3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-[3-[1-[2-(5-nitroindol-1-yl)ethyl]triazol-4-yl]propanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid.

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

The canonical SMILES for (2S)-2-[(2S,3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-[3-[1-[2-(5-nitroindol-1-yl)ethyl]triazol-4-yl]propanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid is CC1O[C@@H](O[C@@H]2C(C)CC(C(=O)CCc3cn(CCn4ccc5cc([N+](=O)[O-])ccc54)nn3)C[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)C(O)[C@@H](O)[C@@H]1O.

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

The InChIKey is ZEBTVQDTCHGLCA-ARFXBGDPSA-N. The full InChI is InChI=1S/C50H65N5O17/c1-27-21-32(36(57)16-13-33-25-54(52-51-33)20-19-53-18-17-31-23-34(55(65)66)14-15-35(31)53)24-37(44(27)72-49-43(61)42(60)40(58)28(2)67-49)69-50-46(71-48(64)30-11-7-4-8-12-30)45(41(59)39(26-56)70-50)68-38(47(62)63)22-29-9-5-3-6-10-29/h4,7-8,11-12,14-15,17-18,23,25,27-29,32,37-46,49-50,56,58-61H,3,5-6,9-10,13,16,19-22,24,26H2,1-2H3,(H,62,63)/t27?,28?,32?,37-,38+,39+,40-,41+,42+,43?,44-,45?,46?,49+,50-/m1/s1.

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

Where does this data come from?

All data for (2S)-2-[(2S,3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-[3-[1-[2-(5-nitroindol-1-yl)ethyl]triazol-4-yl]propanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 160919081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).