N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-(1-decylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]benzamide

C57H78N12O21S — CID 20655522

About N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-(1-decylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]benzamide

N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-(1-decylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 20655522) has the molecular formula C57H78N12O21S and a molecular weight of 1299.38 g/mol. Its IUPAC name is N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-(1-decylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-(1-decylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]benzamide
• PubChem CID: 20655522
• Molecular Formula: C57H78N12O21S
• Molecular Weight: 1299.38 g/mol
• Exact Mass: 1298.51
• IUPAC Name: N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-(1-decylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]benzamide
• SMILES: CCCCCCCCCCn1cc(-c2nnc(-c3ccc(C(=O)NC4CC(O)CNC(=O)C5C(O)C(C)CN5C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c5ccc(O)c(OSOOO)c5)NC(=O)C5CC(O)CN5C(=O)C(C(C)O)NC4=O)cc3)o2)cn1
• InChI: InChI=1S/C57H78N12O21S/c1-4-5-6-7-8-9-10-11-18-67-26-33(23-60-67)55-66-65-54(87-55)31-14-12-30(13-15-31)49(79)61-36-20-34(71)24-59-53(83)45-46(76)28(2)25-69(45)57(85)43(39(74)22-41(58)75)63-52(82)44(48(78)47(77)32-16-17-38(73)40(19-32)88-91-90-89-86)64-51(81)37-21-35(72)27-68(37)56(84)42(29(3)70)62-50(36)80/h12-17,19,23,26,28-29,34-37,39,42-48,70-74,76-78,86H,4-11,18,20-22,24-25,27H2,1-3H3,(H2,58,75)(H,59,83)(H,61,79)(H,62,80)(H,63,82)(H,64,81)
• InChIKey: KHXSWKPJLKYZJV-UHFFFAOYSA-N
• XLogP: -1.88
• TPSA: 495.71 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1299.38
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

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-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-(1-decylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]benzamide?

The IUPAC name of N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-(1-decylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]benzamide (CID 20655522) is N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-(1-decylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]benzamide.

What is the SMILES notation for N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-(1-decylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]benzamide?

The canonical SMILES for N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-(1-decylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]benzamide is CCCCCCCCCCn1cc(-c2nnc(-c3ccc(C(=O)NC4CC(O)CNC(=O)C5C(O)C(C)CN5C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c5ccc(O)c(OSOOO)c5)NC(=O)C5CC(O)CN5C(=O)C(C(C)O)NC4=O)cc3)o2)cn1.

What is the InChIKey of N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-(1-decylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]benzamide?

The InChIKey is KHXSWKPJLKYZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H78N12O21S/c1-4-5-6-7-8-9-10-11-18-67-26-33(23-60-67)55-66-65-54(87-55)31-14-12-30(13-15-31)49(79)61-36-20-34(71)24-59-53(83)45-46(76)28(2)25-69(45)57(85)43(39(74)22-41(58)75)63-52(82)44(48(78)47(77)32-16-17-38(73)40(19-32)88-91-90-89-86)64-51(81)37-21-35(72)27-68(37)56(84)42(29(3)70)62-50(36)80/h12-17,19,23,26,28-29,34-37,39,42-48,70-74,76-78,86H,4-11,18,20-22,24-25,27H2,1-3H3,(H2,58,75)(H,59,83)(H,61,79)(H,62,80)(H,63,82)(H,64,81).

What are the key properties of N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-(1-decylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]benzamide?

N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-(1-decylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 1299.38 g/mol, XLogP of -1.88, 24 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-(1-decylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 20655522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).