(2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-4,8-disulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;sulfur trioxide

C124H158N14O50S4 — CID 157081352

About (2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-4,8-disulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;sulfur trioxide

(2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-4,8-disulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;sulfur trioxide (PubChem CID 157081352) has the molecular formula C124H158N14O50S4 and a molecular weight of 2772.94 g/mol. Its IUPAC name is (2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-4,8-disulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;sulfur trioxide.

Molecular Properties

• Compound Name: (2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-4,8-disulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;sulfur trioxide
• PubChem CID: 157081352
• Molecular Formula: C124H158N14O50S4
• Molecular Weight: 2772.94 g/mol
• Exact Mass: 2770.91
• IUPAC Name: (2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-4,8-disulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;sulfur trioxide
• SMILES: Cc1cc(S(=O)(=O)O)c2c(NC(=O)CCCCn3cc(CCCCC(=O)C4CC(NC(=O)c5cc(=O)[nH]c(=O)[nH]5)C(OC5OC(C)C(O)C(O)C5O)C(OC5OC(CO)C(O)C(O[C@@H](CC6CCCCC6)C(=O)O)C5OC(=O)c5ccccc5)C4)nn3)ccc(S(=O)(=O)O)c2c1.Cc1cc(S(=O)(=O)O)c2c(NC(=O)CCCCn3cc(CCCCC(=O)C4CC(NC(=O)c5cc(=O)[nH]c(=O)[nH]5)C(OC5OC(C)C(O)C(O)C5O)C(OC5OC(CO)C(O)C(O[C@@H](CC6CCCCC6)C(=O)O)C5OC(=O)c5ccccc5)C4)nn3)cccc2c1.O=S(=O)=O
• InChI: InChI=1S/C62H79N7O25S2.C62H79N7O22S.O3S/c1-31-23-37-45(95(83,84)85)21-20-38(49(37)46(24-31)96(86,87)88)63-47(72)19-11-12-22-69-29-36(67-68-69)17-9-10-18-41(71)35-26-39(64-57(78)40-28-48(73)66-62(82)65-40)54(94-60-53(77)52(76)50(74)32(2)89-60)42(27-35)91-61-56(93-59(81)34-15-7-4-8-16-34)55(51(75)44(30-70)92-61)90-43(58(79)80)25-33-13-5-3-6-14-33;1-32-24-36-18-13-20-39(49(36)46(25-32)92(83,84)85)63-47(72)22-11-12-23-69-30-38(67-68-69)19-9-10-21-42(71)37-27-40(64-57(78)41-29-48(73)66-62(82)65-41)54(91-60-53(77)52(76)50(74)33(2)86-60)43(28-37)88-61-56(90-59(81)35-16-7-4-8-17-35)55(51(75)45(31-70)89-61)87-44(58(79)80)26-34-14-5-3-6-15-34;1-4(2)3/h4,7-8,15-16,20-21,23-24,28-29,32-33,35,39,42-44,50-56,60-61,70,74-77H,3,5-6,9-14,17-19,22,25-27,30H2,1-2H3,(H,63,72)(H,64,78)(H,79,80)(H,83,84,85)(H,86,87,88)(H2,65,66,73,82);4,7-8,13,16-18,20,24-25,29-30,33-34,37,40,43-45,50-56,60-61,70,74-77H,3,5-6,9-12,14-15,19,21-23,26-28,31H2,1-2H3,(H,63,72)(H,64,78)(H,79,80)(H,83,84,85)(H2,65,66,73,82);/t32?,35?,39?,42?,43-,44?,50?,51?,52?,53?,54?,55?,56?,60?,61?;33?,37?,40?,43?,44-,45?,50?,51?,52?,53?,54?,55?,56?,60?,61?;/m00./s1
• InChIKey: ADOWPJHLRBWTDG-LMPAIJICSA-N
• XLogP: 2.99
• TPSA: 979.52 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 51
• Rotatable Bonds: 55
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2772.94
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	51

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-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-4,8-disulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;sulfur trioxide?

The IUPAC name of (2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-4,8-disulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;sulfur trioxide (CID 157081352) is (2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-4,8-disulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;sulfur trioxide.

What is the SMILES notation for (2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-4,8-disulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;sulfur trioxide?

The canonical SMILES for (2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-4,8-disulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;sulfur trioxide is Cc1cc(S(=O)(=O)O)c2c(NC(=O)CCCCn3cc(CCCCC(=O)C4CC(NC(=O)c5cc(=O)[nH]c(=O)[nH]5)C(OC5OC(C)C(O)C(O)C5O)C(OC5OC(CO)C(O)C(O[C@@H](CC6CCCCC6)C(=O)O)C5OC(=O)c5ccccc5)C4)nn3)ccc(S(=O)(=O)O)c2c1.Cc1cc(S(=O)(=O)O)c2c(NC(=O)CCCCn3cc(CCCCC(=O)C4CC(NC(=O)c5cc(=O)[nH]c(=O)[nH]5)C(OC5OC(C)C(O)C(O)C5O)C(OC5OC(CO)C(O)C(O[C@@H](CC6CCCCC6)C(=O)O)C5OC(=O)c5ccccc5)C4)nn3)cccc2c1.O=S(=O)=O.

What is the InChIKey of (2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-4,8-disulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;sulfur trioxide?

The InChIKey is ADOWPJHLRBWTDG-LMPAIJICSA-N. The full InChI is InChI=1S/C62H79N7O25S2.C62H79N7O22S.O3S/c1-31-23-37-45(95(83,84)85)21-20-38(49(37)46(24-31)96(86,87)88)63-47(72)19-11-12-22-69-29-36(67-68-69)17-9-10-18-41(71)35-26-39(64-57(78)40-28-48(73)66-62(82)65-40)54(94-60-53(77)52(76)50(74)32(2)89-60)42(27-35)91-61-56(93-59(81)34-15-7-4-8-16-34)55(51(75)44(30-70)92-61)90-43(58(79)80)25-33-13-5-3-6-14-33;1-32-24-36-18-13-20-39(49(36)46(25-32)92(83,84)85)63-47(72)22-11-12-23-69-30-38(67-68-69)19-9-10-21-42(71)37-27-40(64-57(78)41-29-48(73)66-62(82)65-41)54(91-60-53(77)52(76)50(74)33(2)86-60)43(28-37)88-61-56(90-59(81)35-16-7-4-8-17-35)55(51(75)45(31-70)89-61)87-44(58(79)80)26-34-14-5-3-6-15-34;1-4(2)3/h4,7-8,15-16,20-21,23-24,28-29,32-33,35,39,42-44,50-56,60-61,70,74-77H,3,5-6,9-14,17-19,22,25-27,30H2,1-2H3,(H,63,72)(H,64,78)(H,79,80)(H,83,84,85)(H,86,87,88)(H2,65,66,73,82);4,7-8,13,16-18,20,24-25,29-30,33-34,37,40,43-45,50-56,60-61,70,74-77H,3,5-6,9-12,14-15,19,21-23,26-28,31H2,1-2H3,(H,63,72)(H,64,78)(H,79,80)(H,83,84,85)(H2,65,66,73,82);/t32?,35?,39?,42?,43-,44?,50?,51?,52?,53?,54?,55?,56?,60?,61?;33?,37?,40?,43?,44-,45?,50?,51?,52?,53?,54?,55?,56?,60?,61?;/m00./s1.

What are the key properties of (2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-4,8-disulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;sulfur trioxide?

(2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-4,8-disulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;sulfur trioxide has a molecular weight of 2772.94 g/mol, XLogP of 2.99, 55 rotatable bonds, 23 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-4,8-disulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[5-[1-[5-[(6-methyl-8-sulfonaphthalen-1-yl)amino]-5-oxopentyl]triazol-4-yl]pentanoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;sulfur trioxide is sourced from PubChem (CID 157081352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).