[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (11S)-6-[[3-[5-[5-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]pentylsulfonyloxy]-5-[[(11S)-10-hydroxy-5-methoxy-2-oxo-9-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaen-6-yl]oxymethyl]phenyl]methoxy]-10-hydroxy-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaene-9-carboxylate

C102H117N9O40S3 — CID 168814854

About [4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (11S)-6-[[3-[5-[5-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]pentylsulfonyloxy]-5-[[(11S)-10-hydroxy-5-methoxy-2-oxo-9-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaen-6-yl]oxymethyl]phenyl]methoxy]-10-hydroxy-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaene-9-carboxylate

[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (11S)-6-[[3-[5-[5-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]pentylsulfonyloxy]-5-[[(11S)-10-hydroxy-5-methoxy-2-oxo-9-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaen-6-yl]oxymethyl]phenyl]methoxy]-10-hydroxy-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaene-9-carboxylate (PubChem CID 168814854) has the molecular formula C102H117N9O40S3 and a molecular weight of 2205.28 g/mol. Its IUPAC name is [4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (11S)-6-[[3-[5-[5-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]pentylsulfonyloxy]-5-[[(11S)-10-hydroxy-5-methoxy-2-oxo-9-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaen-6-yl]oxymethyl]phenyl]methoxy]-10-hydroxy-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaene-9-carboxylate.

Molecular Properties

• Compound Name: [4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (11S)-6-[[3-[5-[5-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]pentylsulfonyloxy]-5-[[(11S)-10-hydroxy-5-methoxy-2-oxo-9-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaen-6-yl]oxymethyl]phenyl]methoxy]-10-hydroxy-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaene-9-carboxylate
• PubChem CID: 168814854
• Molecular Formula: C102H117N9O40S3
• Molecular Weight: 2205.28 g/mol
• Exact Mass: 2203.66
• IUPAC Name: [4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (11S)-6-[[3-[5-[5-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]pentylsulfonyloxy]-5-[[(11S)-10-hydroxy-5-methoxy-2-oxo-9-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaen-6-yl]oxymethyl]phenyl]methoxy]-10-hydroxy-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaene-9-carboxylate
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3Cc5ccsc5C[C@H]3C(O)N4C(=O)OCc3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)cc(OS(=O)(=O)CCCCCOc3cc(C(=O)N(C)CCOCCn4cc(COCCOCCN5C(=O)C=CC5=O)nn4)ccc3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c1)N(C(=O)OCc1ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc1)C(O)[C@@H]1Cc3sccc3CN1C2=O
• InChI: InChI=1S/C102H117N9O40S3/c1-105(21-25-137-26-22-106-45-61(103-104-106)53-139-29-28-138-27-23-107-82(115)17-18-83(107)116)93(126)58-11-16-71(147-100-92(125)89(122)86(119)79(48-114)150-100)74(36-58)140-24-5-4-6-32-154(133,134)151-64-34-56(51-141-75-39-67-65(37-72(75)135-2)94(127)108-43-59-19-30-152-80(59)41-69(108)96(129)110(67)101(131)143-49-54-7-12-62(13-8-54)145-98-90(123)87(120)84(117)77(46-112)148-98)33-57(35-64)52-142-76-40-68-66(38-73(76)136-3)95(128)109-44-60-20-31-153-81(60)42-70(109)97(130)111(68)102(132)144-50-55-9-14-63(15-10-55)146-99-91(124)88(121)85(118)78(47-113)149-99/h7-20,30-31,33-40,45,69-70,77-79,84-92,96-100,112-114,117-125,129-130H,4-6,21-29,32,41-44,46-53H2,1-3H3/t69-,70-,77+,78+,79+,84-,85-,86-,87-,88-,89-,90+,91+,92+,96?,97?,98+,99+,100+/m0/s1
• InChIKey: UQTKXWABBWHMBO-CAMLFNHBSA-N
• XLogP: 1.40
• TPSA: 643.91 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 45
• Rotatable Bonds: 45
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2205.28
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (11S)-6-[[3-[5-[5-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]pentylsulfonyloxy]-5-[[(11S)-10-hydroxy-5-methoxy-2-oxo-9-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaen-6-yl]oxymethyl]phenyl]methoxy]-10-hydroxy-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaene-9-carboxylate?

The IUPAC name of [4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (11S)-6-[[3-[5-[5-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]pentylsulfonyloxy]-5-[[(11S)-10-hydroxy-5-methoxy-2-oxo-9-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaen-6-yl]oxymethyl]phenyl]methoxy]-10-hydroxy-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaene-9-carboxylate (CID 168814854) is [4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (11S)-6-[[3-[5-[5-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]pentylsulfonyloxy]-5-[[(11S)-10-hydroxy-5-methoxy-2-oxo-9-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaen-6-yl]oxymethyl]phenyl]methoxy]-10-hydroxy-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaene-9-carboxylate.

What is the SMILES notation for [4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (11S)-6-[[3-[5-[5-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]pentylsulfonyloxy]-5-[[(11S)-10-hydroxy-5-methoxy-2-oxo-9-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaen-6-yl]oxymethyl]phenyl]methoxy]-10-hydroxy-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaene-9-carboxylate?

The canonical SMILES for [4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (11S)-6-[[3-[5-[5-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]pentylsulfonyloxy]-5-[[(11S)-10-hydroxy-5-methoxy-2-oxo-9-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaen-6-yl]oxymethyl]phenyl]methoxy]-10-hydroxy-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaene-9-carboxylate is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3Cc5ccsc5C[C@H]3C(O)N4C(=O)OCc3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)cc(OS(=O)(=O)CCCCCOc3cc(C(=O)N(C)CCOCCn4cc(COCCOCCN5C(=O)C=CC5=O)nn4)ccc3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c1)N(C(=O)OCc1ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc1)C(O)[C@@H]1Cc3sccc3CN1C2=O.

What is the InChIKey of [4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (11S)-6-[[3-[5-[5-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]pentylsulfonyloxy]-5-[[(11S)-10-hydroxy-5-methoxy-2-oxo-9-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaen-6-yl]oxymethyl]phenyl]methoxy]-10-hydroxy-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaene-9-carboxylate?

The InChIKey is UQTKXWABBWHMBO-CAMLFNHBSA-N. The full InChI is InChI=1S/C102H117N9O40S3/c1-105(21-25-137-26-22-106-45-61(103-104-106)53-139-29-28-138-27-23-107-82(115)17-18-83(107)116)93(126)58-11-16-71(147-100-92(125)89(122)86(119)79(48-114)150-100)74(36-58)140-24-5-4-6-32-154(133,134)151-64-34-56(51-141-75-39-67-65(37-72(75)135-2)94(127)108-43-59-19-30-152-80(59)41-69(108)96(129)110(67)101(131)143-49-54-7-12-62(13-8-54)145-98-90(123)87(120)84(117)77(46-112)148-98)33-57(35-64)52-142-76-40-68-66(38-73(76)136-3)95(128)109-44-60-20-31-153-81(60)42-70(109)97(130)111(68)102(132)144-50-55-9-14-63(15-10-55)146-99-91(124)88(121)85(118)78(47-113)149-99/h7-20,30-31,33-40,45,69-70,77-79,84-92,96-100,112-114,117-125,129-130H,4-6,21-29,32,41-44,46-53H2,1-3H3/t69-,70-,77+,78+,79+,84-,85-,86-,87-,88-,89-,90+,91+,92+,96?,97?,98+,99+,100+/m0/s1.

What are the key properties of [4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (11S)-6-[[3-[5-[5-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]pentylsulfonyloxy]-5-[[(11S)-10-hydroxy-5-methoxy-2-oxo-9-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaen-6-yl]oxymethyl]phenyl]methoxy]-10-hydroxy-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaene-9-carboxylate?

[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (11S)-6-[[3-[5-[5-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]pentylsulfonyloxy]-5-[[(11S)-10-hydroxy-5-methoxy-2-oxo-9-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaen-6-yl]oxymethyl]phenyl]methoxy]-10-hydroxy-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaene-9-carboxylate has a molecular weight of 2205.28 g/mol, XLogP of 1.40, 45 rotatable bonds, 14 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (11S)-6-[[3-[5-[5-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]pentylsulfonyloxy]-5-[[(11S)-10-hydroxy-5-methoxy-2-oxo-9-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaen-6-yl]oxymethyl]phenyl]methoxy]-10-hydroxy-5-methoxy-2-oxo-14-thia-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,13(17),15-pentaene-9-carboxylate is sourced from PubChem (CID 168814854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).