N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-(4-pentoxyphenyl)-1,2,4-oxadiazol-3-yl]benzamide

C55H68N10O20S — CID 59998309

About N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-(4-pentoxyphenyl)-1,2,4-oxadiazol-3-yl]benzamide

N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-(4-pentoxyphenyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 59998309) has the molecular formula C55H68N10O20S and a molecular weight of 1221.27 g/mol. Its IUPAC name is N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-(4-pentoxyphenyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-(4-pentoxyphenyl)-1,2,4-oxadiazol-3-yl]benzamide
• PubChem CID: 59998309
• Molecular Formula: C55H68N10O20S
• Molecular Weight: 1221.27 g/mol
• Exact Mass: 1220.43
• IUPAC Name: N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-(4-pentoxyphenyl)-1,2,4-oxadiazol-3-yl]benzamide
• SMILES: CCCCCOc1ccc(-c2nc(-c3ccc(C(=O)N[C@H]4C[C@H](O)CNC(=O)[C@@H]5[C@@H](O)[C@H](C)CN5C(=O)[C@H]([C@H](O)CC#N)NC(=O)[C@H]([C@H](O)Cc5ccc(O)c(OSOOO)c5)NC(=O)[C@@H]5C[C@H](O)CN5C(=O)[C@H]([C@H](C)O)NC4=O)cc3)no2)cc1
• InChI: InChI=1S/C55H68N10O20S/c1-4-5-6-19-81-35-14-12-32(13-15-35)53-62-47(63-82-53)30-8-10-31(11-9-30)48(73)58-36-22-33(67)24-57-52(77)45-46(72)27(2)25-65(45)55(79)44(39(70)17-18-56)61-51(76)43(40(71)20-29-7-16-38(69)41(21-29)83-86-85-84-80)60-50(75)37-23-34(68)26-64(37)54(78)42(28(3)66)59-49(36)74/h7-16,21,27-28,33-34,36-37,39-40,42-46,66-72,80H,4-6,17,19-20,22-26H2,1-3H3,(H,57,77)(H,58,73)(H,59,74)(H,60,75)(H,61,76)/t27-,28+,33+,34+,36+,37+,39-,40-,42+,43+,44+,45+,46+/m1/s1
• InChIKey: WWXQYLMYWYXQJK-ZAUYSKPVSA-N
• XLogP: -1.10
• TPSA: 447.59 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1221.27
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-(4-pentoxyphenyl)-1,2,4-oxadiazol-3-yl]benzamide?

The IUPAC name of N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-(4-pentoxyphenyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 59998309) is N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-(4-pentoxyphenyl)-1,2,4-oxadiazol-3-yl]benzamide.

What is the SMILES notation for N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-(4-pentoxyphenyl)-1,2,4-oxadiazol-3-yl]benzamide?

The canonical SMILES for N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-(4-pentoxyphenyl)-1,2,4-oxadiazol-3-yl]benzamide is CCCCCOc1ccc(-c2nc(-c3ccc(C(=O)N[C@H]4C[C@H](O)CNC(=O)[C@@H]5[C@@H](O)[C@H](C)CN5C(=O)[C@H]([C@H](O)CC#N)NC(=O)[C@H]([C@H](O)Cc5ccc(O)c(OSOOO)c5)NC(=O)[C@@H]5C[C@H](O)CN5C(=O)[C@H]([C@H](C)O)NC4=O)cc3)no2)cc1.

What is the InChIKey of N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-(4-pentoxyphenyl)-1,2,4-oxadiazol-3-yl]benzamide?

The InChIKey is WWXQYLMYWYXQJK-ZAUYSKPVSA-N. The full InChI is InChI=1S/C55H68N10O20S/c1-4-5-6-19-81-35-14-12-32(13-15-35)53-62-47(63-82-53)30-8-10-31(11-9-30)48(73)58-36-22-33(67)24-57-52(77)45-46(72)27(2)25-65(45)55(79)44(39(70)17-18-56)61-51(76)43(40(71)20-29-7-16-38(69)41(21-29)83-86-85-84-80)60-50(75)37-23-34(68)26-64(37)54(78)42(28(3)66)59-49(36)74/h7-16,21,27-28,33-34,36-37,39-40,42-46,66-72,80H,4-6,17,19-20,22-26H2,1-3H3,(H,57,77)(H,58,73)(H,59,74)(H,60,75)(H,61,76)/t27-,28+,33+,34+,36+,37+,39-,40-,42+,43+,44+,45+,46+/m1/s1.

What are the key properties of N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-(4-pentoxyphenyl)-1,2,4-oxadiazol-3-yl]benzamide?

N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-(4-pentoxyphenyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 1221.27 g/mol, XLogP of -1.10, 19 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-(4-pentoxyphenyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 59998309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).