N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-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-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzamide

C58H73N13O18S2 — CID 59998068

About N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-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-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzamide

N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-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-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 59998068) has the molecular formula C58H73N13O18S2 and a molecular weight of 1304.43 g/mol. Its IUPAC name is N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-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-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-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-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 59998068
• Molecular Formula: C58H73N13O18S2
• Molecular Weight: 1304.43 g/mol
• Exact Mass: 1303.46
• IUPAC Name: N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-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-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: C[C@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)c2ccc(-c3nnc(-c4cnn(-c5ccc(N6CCCCC6)cc5)c4)s3)cc2)C[C@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@H](C)CN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OSOOO)c2)NC(=O)[C@@H]2C[C@H](O)CN2C1=O
• InChI: InChI=1S/C58H73N13O18S2/c1-29-26-70-48(49(29)78)54(83)60-25-37(73)22-39(62-50(79)32-7-9-33(10-8-32)55-66-67-56(90-55)34-24-61-71(27-34)36-13-11-35(12-14-36)68-18-4-3-5-19-68)51(80)63-45(30(2)72)57(84)69-28-38(74)23-40(69)52(81)64-46(53(82)65-47(58(70)85)42(76)16-17-59)43(77)20-31-6-15-41(75)44(21-31)87-91-89-88-86/h6-15,21,24,27,29-30,37-40,42-43,45-49,72-78,86H,3-5,16-20,22-23,25-26,28,59H2,1-2H3,(H,60,83)(H,62,79)(H,63,80)(H,64,81)(H,65,82)/t29-,30+,37+,38+,39+,40+,42-,43-,45+,46+,47+,48+,49+/m1/s1
• InChIKey: QEMYNIANOLFGAE-DJZDTJPPSA-N
• XLogP: -1.59
• TPSA: 448.51 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1304.43
LogP ≤ 5	-1.59
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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)-3-amino-1-hydroxypropyl]-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-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-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-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzamide (CID 59998068) is N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-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-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-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-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-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-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzamide is C[C@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)c2ccc(-c3nnc(-c4cnn(-c5ccc(N6CCCCC6)cc5)c4)s3)cc2)C[C@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@H](C)CN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OSOOO)c2)NC(=O)[C@@H]2C[C@H](O)CN2C1=O.

What is the InChIKey of N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-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-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is QEMYNIANOLFGAE-DJZDTJPPSA-N. The full InChI is InChI=1S/C58H73N13O18S2/c1-29-26-70-48(49(29)78)54(83)60-25-37(73)22-39(62-50(79)32-7-9-33(10-8-32)55-66-67-56(90-55)34-24-61-71(27-34)36-13-11-35(12-14-36)68-18-4-3-5-19-68)51(80)63-45(30(2)72)57(84)69-28-38(74)23-40(69)52(81)64-46(53(82)65-47(58(70)85)42(76)16-17-59)43(77)20-31-6-15-41(75)44(21-31)87-91-89-88-86/h6-15,21,24,27,29-30,37-40,42-43,45-49,72-78,86H,3-5,16-20,22-23,25-26,28,59H2,1-2H3,(H,60,83)(H,62,79)(H,63,80)(H,64,81)(H,65,82)/t29-,30+,37+,38+,39+,40+,42-,43-,45+,46+,47+,48+,49+/m1/s1.

What are the key properties of N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-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-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzamide?

N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-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-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 1304.43 g/mol, XLogP of -1.59, 17 rotatable bonds, 14 hydrogen bond donors, and 26 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)-3-amino-1-hydroxypropyl]-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-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 59998068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).