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

C60H82N4O18S — CID 157180174

IUPAC(2S)-2-[3-benzoyloxy-2-[2-[2,4-dihydroxy-3-(hydroxymethyl)-5-methylcyclohexyl]oxy-3-ethyl-5-[5-[1-[4-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-4-oxobutyl]triazol-4-yl]pentanoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
SMILESCCC1CC(C(=O)CCCCc2cn(CCCC(=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
InChIInChI=1S/C60H82N4O18S/c1-4-37-29-40(44(67)22-12-11-20-41-31-64(63-62-41)24-14-23-50(68)61-43-21-13-19-39-25-34(2)26-49(51(39)43)83(75,76)77)30-46(55(37)78-45-27-35(3)52(69)42(32-65)53(45)70)80-60-57(82-59(74)38-17-9-6-10-18-38)56(54(71)48(33-66)81-60)79-47(58(72)73)28-36-15-7-5-8-16-36/h6,9-10,13,17-19,21,25-26,31,35-37,40,42,45-48,52-57,60,65-66,69-71H,4-5,7-8,11-12,14-16,20,22-24,27-30,32-33H2,1-3H3,(H,61,68)(H,72,73)(H,75,76,77)/t35?,37?,40?,42?,45?,46?,47-,48?,52?,53?,54?,55?,56?,57?,60?/m0/s1
InChIKeyJGTMWQJKUNCLEG-RXKILNEMSA-N
MW1179.39 g/mol
LogP5.75
Rot. Bonds26

About (2S)-2-[3-benzoyloxy-2-[2-[2,4-dihydroxy-3-(hydroxymethyl)-5-methylcyclohexyl]oxy-3-ethyl-5-[5-[1-[4-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-4-oxobutyl]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-[4-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-4-oxobutyl]triazol-4-yl]pentanoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 157180174) has the molecular formula C60H82N4O18S and a molecular weight of 1179.39 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-[4-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-4-oxobutyl]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-[4-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-4-oxobutyl]triazol-4-yl]pentanoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
PubChem CID157180174
Molecular FormulaC60H82N4O18S
Molecular Weight1179.39 g/mol
Exact Mass1178.53
IUPAC Name(2S)-2-[3-benzoyloxy-2-[2-[2,4-dihydroxy-3-(hydroxymethyl)-5-methylcyclohexyl]oxy-3-ethyl-5-[5-[1-[4-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-4-oxobutyl]triazol-4-yl]pentanoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
SMILESCCC1CC(C(=O)CCCCc2cn(CCCC(=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
InChIInChI=1S/C60H82N4O18S/c1-4-37-29-40(44(67)22-12-11-20-41-31-64(63-62-41)24-14-23-50(68)61-43-21-13-19-39-25-34(2)26-49(51(39)43)83(75,76)77)30-46(55(37)78-45-27-35(3)52(69)42(32-65)53(45)70)80-60-57(82-59(74)38-17-9-6-10-18-38)56(54(71)48(33-66)81-60)79-47(58(72)73)28-36-15-7-5-8-16-36/h6,9-10,13,17-19,21,25-26,31,35-37,40,42,45-48,52-57,60,65-66,69-71H,4-5,7-8,11-12,14-16,20,22-24,27-30,32-33H2,1-3H3,(H,61,68)(H,72,73)(H,75,76,77)/t35?,37?,40?,42?,45?,46?,47-,48?,52?,53?,54?,55?,56?,57?,60?/m0/s1
InChIKeyJGTMWQJKUNCLEG-RXKILNEMSA-N
XLogP5.75
TPSA332.92 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001179.39
LogP ≤ 55.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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

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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-[4-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-4-oxobutyl]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-[4-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-4-oxobutyl]triazol-4-yl]pentanoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 157180174) is (2S)-2-[3-benzoyloxy-2-[2-[2,4-dihydroxy-3-(hydroxymethyl)-5-methylcyclohexyl]oxy-3-ethyl-5-[5-[1-[4-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-4-oxobutyl]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-[4-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-4-oxobutyl]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-[4-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-4-oxobutyl]triazol-4-yl]pentanoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is CCC1CC(C(=O)CCCCc2cn(CCCC(=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-[4-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-4-oxobutyl]triazol-4-yl]pentanoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The InChIKey is JGTMWQJKUNCLEG-RXKILNEMSA-N. The full InChI is InChI=1S/C60H82N4O18S/c1-4-37-29-40(44(67)22-12-11-20-41-31-64(63-62-41)24-14-23-50(68)61-43-21-13-19-39-25-34(2)26-49(51(39)43)83(75,76)77)30-46(55(37)78-45-27-35(3)52(69)42(32-65)53(45)70)80-60-57(82-59(74)38-17-9-6-10-18-38)56(54(71)48(33-66)81-60)79-47(58(72)73)28-36-15-7-5-8-16-36/h6,9-10,13,17-19,21,25-26,31,35-37,40,42,45-48,52-57,60,65-66,69-71H,4-5,7-8,11-12,14-16,20,22-24,27-30,32-33H2,1-3H3,(H,61,68)(H,72,73)(H,75,76,77)/t35?,37?,40?,42?,45?,46?,47-,48?,52?,53?,54?,55?,56?,57?,60?/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-[4-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-4-oxobutyl]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-[4-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-4-oxobutyl]triazol-4-yl]pentanoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 1179.39 g/mol, XLogP of 5.75, 26 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-[4-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-4-oxobutyl]triazol-4-yl]pentanoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 157180174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).