(2S)-2-[3-benzoyloxy-2-[2-[2,4-dihydroxy-3-(hydroxymethyl)-5-methylcyclohexyl]oxy-3-ethyl-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

C61H84N4O18S — CID 157188315

About (2S)-2-[3-benzoyloxy-2-[2-[2,4-dihydroxy-3-(hydroxymethyl)-5-methylcyclohexyl]oxy-3-ethyl-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

(2S)-2-[3-benzoyloxy-2-[2-[2,4-dihydroxy-3-(hydroxymethyl)-5-methylcyclohexyl]oxy-3-ethyl-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 157188315) has the molecular formula C61H84N4O18S and a molecular weight of 1193.42 g/mol. Its IUPAC name is (2S)-2-[3-benzoyloxy-2-[2-[2,4-dihydroxy-3-(hydroxymethyl)-5-methylcyclohexyl]oxy-3-ethyl-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-benzoyloxy-2-[2-[2,4-dihydroxy-3-(hydroxymethyl)-5-methylcyclohexyl]oxy-3-ethyl-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 157188315
• Molecular Formula: C61H84N4O18S
• Molecular Weight: 1193.42 g/mol
• Exact Mass: 1192.55
• IUPAC Name: (2S)-2-[3-benzoyloxy-2-[2-[2,4-dihydroxy-3-(hydroxymethyl)-5-methylcyclohexyl]oxy-3-ethyl-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• SMILES: CCC1CC(C(=O)CCCCc2cn(CCCCC(=O)Nc3cccc4cc(C)cc(S(=O)(=O)O)c34)nn2)CC(OC2OC(CO)C(O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)C1OC1CC(C)C(O)C(CO)C1O
• InChI: InChI=1S/C61H84N4O18S/c1-4-38-30-41(45(68)23-12-11-21-42-32-65(64-63-42)25-14-13-24-51(69)62-44-22-15-20-40-26-35(2)27-50(52(40)44)84(76,77)78)31-47(56(38)79-46-28-36(3)53(70)43(33-66)54(46)71)81-61-58(83-60(75)39-18-9-6-10-19-39)57(55(72)49(34-67)82-61)80-48(59(73)74)29-37-16-7-5-8-17-37/h6,9-10,15,18-20,22,26-27,32,36-38,41,43,46-49,53-58,61,66-67,70-72H,4-5,7-8,11-14,16-17,21,23-25,28-31,33-34H2,1-3H3,(H,62,69)(H,73,74)(H,76,77,78)/t36?,38?,41?,43?,46?,47?,48-,49?,53?,54?,55?,56?,57?,58?,61?/m0/s1
• InChIKey: KTTZCJFJWZKQNG-KAPXGAJUSA-N
• XLogP: 6.14
• TPSA: 332.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1193.42
LogP ≤ 5	6.14
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-benzoyloxy-2-[2-[2,4-dihydroxy-3-(hydroxymethyl)-5-methylcyclohexyl]oxy-3-ethyl-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The IUPAC name of (2S)-2-[3-benzoyloxy-2-[2-[2,4-dihydroxy-3-(hydroxymethyl)-5-methylcyclohexyl]oxy-3-ethyl-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 157188315) is (2S)-2-[3-benzoyloxy-2-[2-[2,4-dihydroxy-3-(hydroxymethyl)-5-methylcyclohexyl]oxy-3-ethyl-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

What is the SMILES notation for (2S)-2-[3-benzoyloxy-2-[2-[2,4-dihydroxy-3-(hydroxymethyl)-5-methylcyclohexyl]oxy-3-ethyl-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The canonical SMILES for (2S)-2-[3-benzoyloxy-2-[2-[2,4-dihydroxy-3-(hydroxymethyl)-5-methylcyclohexyl]oxy-3-ethyl-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is CCC1CC(C(=O)CCCCc2cn(CCCCC(=O)Nc3cccc4cc(C)cc(S(=O)(=O)O)c34)nn2)CC(OC2OC(CO)C(O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)C1OC1CC(C)C(O)C(CO)C1O.

What is the InChIKey of (2S)-2-[3-benzoyloxy-2-[2-[2,4-dihydroxy-3-(hydroxymethyl)-5-methylcyclohexyl]oxy-3-ethyl-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The InChIKey is KTTZCJFJWZKQNG-KAPXGAJUSA-N. The full InChI is InChI=1S/C61H84N4O18S/c1-4-38-30-41(45(68)23-12-11-21-42-32-65(64-63-42)25-14-13-24-51(69)62-44-22-15-20-40-26-35(2)27-50(52(40)44)84(76,77)78)31-47(56(38)79-46-28-36(3)53(70)43(33-66)54(46)71)81-61-58(83-60(75)39-18-9-6-10-19-39)57(55(72)49(34-67)82-61)80-48(59(73)74)29-37-16-7-5-8-17-37/h6,9-10,15,18-20,22,26-27,32,36-38,41,43,46-49,53-58,61,66-67,70-72H,4-5,7-8,11-14,16-17,21,23-25,28-31,33-34H2,1-3H3,(H,62,69)(H,73,74)(H,76,77,78)/t36?,38?,41?,43?,46?,47?,48-,49?,53?,54?,55?,56?,57?,58?,61?/m0/s1.

What are the key properties of (2S)-2-[3-benzoyloxy-2-[2-[2,4-dihydroxy-3-(hydroxymethyl)-5-methylcyclohexyl]oxy-3-ethyl-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

(2S)-2-[3-benzoyloxy-2-[2-[2,4-dihydroxy-3-(hydroxymethyl)-5-methylcyclohexyl]oxy-3-ethyl-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 1193.42 g/mol, XLogP of 6.14, 27 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-benzoyloxy-2-[2-[2,4-dihydroxy-3-(hydroxymethyl)-5-methylcyclohexyl]oxy-3-ethyl-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 157188315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).