(2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R)-3-methyl-5-[3-[1-[2-(5-nitro-1H-indol-3-yl)ethyl]triazol-4-yl]propylcarbamoyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxynonanoic acid

C51H70N6O17 — CID 88558415

About (2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R)-3-methyl-5-[3-[1-[2-(5-nitro-1H-indol-3-yl)ethyl]triazol-4-yl]propylcarbamoyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxynonanoic acid

(2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R)-3-methyl-5-[3-[1-[2-(5-nitro-1H-indol-3-yl)ethyl]triazol-4-yl]propylcarbamoyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxynonanoic acid (PubChem CID 88558415) has the molecular formula C51H70N6O17 and a molecular weight of 1039.15 g/mol. Its IUPAC name is (2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R)-3-methyl-5-[3-[1-[2-(5-nitro-1H-indol-3-yl)ethyl]triazol-4-yl]propylcarbamoyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxynonanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R)-3-methyl-5-[3-[1-[2-(5-nitro-1H-indol-3-yl)ethyl]triazol-4-yl]propylcarbamoyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxynonanoic acid
• PubChem CID: 88558415
• Molecular Formula: C51H70N6O17
• Molecular Weight: 1039.15 g/mol
• Exact Mass: 1038.48
• IUPAC Name: (2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R)-3-methyl-5-[3-[1-[2-(5-nitro-1H-indol-3-yl)ethyl]triazol-4-yl]propylcarbamoyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxynonanoic acid
• SMILES: CCCCCCC[C@H](OC1C(OC(=O)c2ccccc2)[C@H](O[C@@H]2CC(C(=O)NCCCc3cn(CCc4c[nH]c5ccc([N+](=O)[O-])cc45)nn3)CC(C)C2O[C@@H]2OC(C)[C@@H](O)C(O)C2O)OC(CO)[C@@H]1O)C(=O)O
• InChI: InChI=1S/C51H70N6O17/c1-4-5-6-7-11-16-37(48(64)65)70-45-41(60)39(27-58)72-51(46(45)73-49(66)30-13-9-8-10-14-30)71-38-23-32(22-28(2)44(38)74-50-43(62)42(61)40(59)29(3)69-50)47(63)52-20-12-15-33-26-56(55-54-33)21-19-31-25-53-36-18-17-34(57(67)68)24-35(31)36/h8-10,13-14,17-18,24-26,28-29,32,37-46,50-51,53,58-62H,4-7,11-12,15-16,19-23,27H2,1-3H3,(H,52,63)(H,64,65)/t28?,29?,32?,37-,38+,39?,40+,41-,42?,43?,44?,45?,46?,50-,51+/m0/s1
• InChIKey: AHKCHTHDOIBZGB-HXAFKLGVSA-N
• XLogP: 3.11
• TPSA: 329.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.15
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

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-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R)-3-methyl-5-[3-[1-[2-(5-nitro-1H-indol-3-yl)ethyl]triazol-4-yl]propylcarbamoyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxynonanoic acid?

The IUPAC name of (2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R)-3-methyl-5-[3-[1-[2-(5-nitro-1H-indol-3-yl)ethyl]triazol-4-yl]propylcarbamoyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxynonanoic acid (CID 88558415) is (2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R)-3-methyl-5-[3-[1-[2-(5-nitro-1H-indol-3-yl)ethyl]triazol-4-yl]propylcarbamoyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxynonanoic acid.

What is the SMILES notation for (2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R)-3-methyl-5-[3-[1-[2-(5-nitro-1H-indol-3-yl)ethyl]triazol-4-yl]propylcarbamoyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxynonanoic acid?

The canonical SMILES for (2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R)-3-methyl-5-[3-[1-[2-(5-nitro-1H-indol-3-yl)ethyl]triazol-4-yl]propylcarbamoyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxynonanoic acid is CCCCCCC[C@H](OC1C(OC(=O)c2ccccc2)[C@H](O[C@@H]2CC(C(=O)NCCCc3cn(CCc4c[nH]c5ccc([N+](=O)[O-])cc45)nn3)CC(C)C2O[C@@H]2OC(C)[C@@H](O)C(O)C2O)OC(CO)[C@@H]1O)C(=O)O.

What is the InChIKey of (2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R)-3-methyl-5-[3-[1-[2-(5-nitro-1H-indol-3-yl)ethyl]triazol-4-yl]propylcarbamoyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxynonanoic acid?

The InChIKey is AHKCHTHDOIBZGB-HXAFKLGVSA-N. The full InChI is InChI=1S/C51H70N6O17/c1-4-5-6-7-11-16-37(48(64)65)70-45-41(60)39(27-58)72-51(46(45)73-49(66)30-13-9-8-10-14-30)71-38-23-32(22-28(2)44(38)74-50-43(62)42(61)40(59)29(3)69-50)47(63)52-20-12-15-33-26-56(55-54-33)21-19-31-25-53-36-18-17-34(57(67)68)24-35(31)36/h8-10,13-14,17-18,24-26,28-29,32,37-46,50-51,53,58-62H,4-7,11-12,15-16,19-23,27H2,1-3H3,(H,52,63)(H,64,65)/t28?,29?,32?,37-,38+,39?,40+,41-,42?,43?,44?,45?,46?,50-,51+/m0/s1.

What are the key properties of (2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R)-3-methyl-5-[3-[1-[2-(5-nitro-1H-indol-3-yl)ethyl]triazol-4-yl]propylcarbamoyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxynonanoic acid?

(2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R)-3-methyl-5-[3-[1-[2-(5-nitro-1H-indol-3-yl)ethyl]triazol-4-yl]propylcarbamoyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxynonanoic acid has a molecular weight of 1039.15 g/mol, XLogP of 3.11, 25 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R)-3-methyl-5-[3-[1-[2-(5-nitro-1H-indol-3-yl)ethyl]triazol-4-yl]propylcarbamoyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxynonanoic acid is sourced from PubChem (CID 88558415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).