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-[2-(4-hexoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide

C58H73N11O21S2 — CID 20655558

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-[2-(4-hexoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-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-[2-(4-hexoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide (PubChem CID 20655558) has the molecular formula C58H73N11O21S2 and a molecular weight of 1324.41 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-[2-(4-hexoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-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-[2-(4-hexoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide
• PubChem CID: 20655558
• Molecular Formula: C58H73N11O21S2
• Molecular Weight: 1324.41 g/mol
• Exact Mass: 1323.44
• 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-[2-(4-hexoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide
• SMILES: CCCCCCOc1ccc(-c2nn3cc(-c4ccc(C(=O)NC5CC(O)CNC(=O)C6C(O)C(C)CN6C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c6ccc(O)c(OSOOO)c6)NC(=O)C6CC(O)CN6C(=O)C(C(C)O)NC5=O)cc4)nc3s2)cc1
• InChI: InChI=1S/C58H73N11O21S2/c1-4-5-6-7-18-87-35-15-12-31(13-16-35)55-66-69-26-37(62-58(69)91-55)29-8-10-30(11-9-29)50(79)61-36-20-33(71)23-60-54(83)46-47(76)27(2)24-68(46)57(85)44(40(74)22-42(59)75)64-53(82)45(49(78)48(77)32-14-17-39(73)41(19-32)88-92-90-89-86)65-52(81)38-21-34(72)25-67(38)56(84)43(28(3)70)63-51(36)80/h8-17,19,26-28,33-34,36,38,40,43-49,70-74,76-78,86H,4-7,18,20-25H2,1-3H3,(H2,59,75)(H,60,83)(H,61,79)(H,63,80)(H,64,82)(H,65,81)
• InChIKey: OAUZPOMCNGWNFZ-UHFFFAOYSA-N
• XLogP: -1.53
• TPSA: 478.39 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1324.41
LogP ≤ 5	-1.53
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-[2-(4-hexoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-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-[2-(4-hexoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide (CID 20655558) 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-[2-(4-hexoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-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-[2-(4-hexoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-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-[2-(4-hexoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide is CCCCCCOc1ccc(-c2nn3cc(-c4ccc(C(=O)NC5CC(O)CNC(=O)C6C(O)C(C)CN6C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c6ccc(O)c(OSOOO)c6)NC(=O)C6CC(O)CN6C(=O)C(C(C)O)NC5=O)cc4)nc3s2)cc1.

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-[2-(4-hexoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide?

The InChIKey is OAUZPOMCNGWNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H73N11O21S2/c1-4-5-6-7-18-87-35-15-12-31(13-16-35)55-66-69-26-37(62-58(69)91-55)29-8-10-30(11-9-29)50(79)61-36-20-33(71)23-60-54(83)46-47(76)27(2)24-68(46)57(85)44(40(74)22-42(59)75)64-53(82)45(49(78)48(77)32-14-17-39(73)41(19-32)88-92-90-89-86)65-52(81)38-21-34(72)25-67(38)56(84)43(28(3)70)63-51(36)80/h8-17,19,26-28,33-34,36,38,40,43-49,70-74,76-78,86H,4-7,18,20-25H2,1-3H3,(H2,59,75)(H,60,83)(H,61,79)(H,63,80)(H,64,82)(H,65,81).

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-[2-(4-hexoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-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-[2-(4-hexoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide has a molecular weight of 1324.41 g/mol, XLogP of -1.53, 21 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-[2-(4-hexoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide is sourced from PubChem (CID 20655558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).