N-[(3S,18S,20S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-(5-methoxypentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide

C58H71N11O21S2 — CID 59998098

About N-[(3S,18S,20S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-(5-methoxypentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide

N-[(3S,18S,20S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-(5-methoxypentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide (PubChem CID 59998098) has the molecular formula C58H71N11O21S2 and a molecular weight of 1322.40 g/mol. Its IUPAC name is N-[(3S,18S,20S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-(5-methoxypentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[(3S,18S,20S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-(5-methoxypentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide
• PubChem CID: 59998098
• Molecular Formula: C58H71N11O21S2
• Molecular Weight: 1322.40 g/mol
• Exact Mass: 1321.43
• IUPAC Name: N-[(3S,18S,20S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-(5-methoxypentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide
• SMILES: [C-]#[N+]C[C@@H](O)[C@@H]1NC(=O)C([C@H](O)[C@@H](O)c2ccc(O)c(OSOOO)c2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC(=O)[C@@H](NC(=O)c2ccc(-c3cn4nc(-c5ccc(OCCCCCOC)cc5)sc4n3)cc2)C[C@H](O)CNC(=O)C2[C@@H](O)C(C)CN2C1=O
• InChI: InChI=1S/C58H71N11O21S2/c1-28-25-68-46(47(28)75)54(82)60-23-34(71)21-37(61-50(78)31-10-8-30(9-11-31)38-27-69-58(62-38)91-55(66-69)32-12-15-36(16-13-32)87-19-7-5-6-18-86-4)51(79)63-43(29(2)70)56(83)67-26-35(72)22-39(67)52(80)65-45(53(81)64-44(57(68)84)41(74)24-59-3)49(77)48(76)33-14-17-40(73)42(20-33)88-92-90-89-85/h8-17,20,27-29,34-35,37,39,41,43-49,70-77,85H,5-7,18-19,21-26H2,1-2,4H3,(H,60,82)(H,61,78)(H,63,79)(H,64,81)(H,65,80)/t28?,29?,34-,35?,37-,39?,41+,43?,44-,45?,46?,47-,48-,49-/m0/s1
• InChIKey: XGLMQWMZBHCTNO-SFMWCBRPSA-N
• XLogP: -1.25
• TPSA: 448.89 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1322.40
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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,18S,20S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-(5-methoxypentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide?

The IUPAC name of N-[(3S,18S,20S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-(5-methoxypentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide (CID 59998098) is N-[(3S,18S,20S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-(5-methoxypentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide.

What is the SMILES notation for N-[(3S,18S,20S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-(5-methoxypentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide?

The canonical SMILES for N-[(3S,18S,20S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-(5-methoxypentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide is [C-]#[N+]C[C@@H](O)[C@@H]1NC(=O)C([C@H](O)[C@@H](O)c2ccc(O)c(OSOOO)c2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC(=O)[C@@H](NC(=O)c2ccc(-c3cn4nc(-c5ccc(OCCCCCOC)cc5)sc4n3)cc2)C[C@H](O)CNC(=O)C2[C@@H](O)C(C)CN2C1=O.

What is the InChIKey of N-[(3S,18S,20S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-(5-methoxypentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide?

The InChIKey is XGLMQWMZBHCTNO-SFMWCBRPSA-N. The full InChI is InChI=1S/C58H71N11O21S2/c1-28-25-68-46(47(28)75)54(82)60-23-34(71)21-37(61-50(78)31-10-8-30(9-11-31)38-27-69-58(62-38)91-55(66-69)32-12-15-36(16-13-32)87-19-7-5-6-18-86-4)51(79)63-43(29(2)70)56(83)67-26-35(72)22-39(67)52(80)65-45(53(81)64-44(57(68)84)41(74)24-59-3)49(77)48(76)33-14-17-40(73)42(20-33)88-92-90-89-85/h8-17,20,27-29,34-35,37,39,41,43-49,70-77,85H,5-7,18-19,21-26H2,1-2,4H3,(H,60,82)(H,61,78)(H,63,79)(H,64,81)(H,65,80)/t28?,29?,34-,35?,37-,39?,41+,43?,44-,45?,46?,47-,48-,49-/m0/s1.

What are the key properties of N-[(3S,18S,20S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-(5-methoxypentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide?

N-[(3S,18S,20S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-(5-methoxypentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide has a molecular weight of 1322.40 g/mol, XLogP of -1.25, 21 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,18S,20S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-(5-methoxypentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide is sourced from PubChem (CID 59998098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).