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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide

C62H77N11O19S2 — CID 59998151

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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 59998151) has the molecular formula C62H77N11O19S2 and a molecular weight of 1344.49 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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 59998151
• Molecular Formula: C62H77N11O19S2
• Molecular Weight: 1344.49 g/mol
• Exact Mass: 1343.48
• 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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: C[C@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)c2ccc(-c3nnc(-c4ccc(N5CCC(OCc6ccccc6)CC5)cc4)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/C62H77N11O19S2/c1-32-29-73-52(53(32)80)58(85)64-28-40(75)26-43(65-54(81)36-9-11-37(12-10-36)59-69-70-60(93-59)38-13-15-39(16-14-38)71-22-19-42(20-23-71)89-31-34-6-4-3-5-7-34)55(82)66-49(33(2)74)61(86)72-30-41(76)27-44(72)56(83)67-50(57(84)68-51(62(73)87)46(78)18-21-63)47(79)24-35-8-17-45(77)48(25-35)90-94-92-91-88/h3-17,25,32-33,40-44,46-47,49-53,74-80,88H,18-24,26-31,63H2,1-2H3,(H,64,85)(H,65,81)(H,66,82)(H,67,83)(H,68,84)/t32-,33+,40+,41+,43+,44+,46-,47-,49+,50+,51+,52+,53+/m1/s1
• InChIKey: YJOVSBTUBMKZIL-PCKOUHQISA-N
• XLogP: -0.58
• TPSA: 439.92 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1344.49
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

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)-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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 59998151) 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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide is C[C@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)c2ccc(-c3nnc(-c4ccc(N5CCC(OCc6ccccc6)CC5)cc4)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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is YJOVSBTUBMKZIL-PCKOUHQISA-N. The full InChI is InChI=1S/C62H77N11O19S2/c1-32-29-73-52(53(32)80)58(85)64-28-40(75)26-43(65-54(81)36-9-11-37(12-10-36)59-69-70-60(93-59)38-13-15-39(16-14-38)71-22-19-42(20-23-71)89-31-34-6-4-3-5-7-34)55(82)66-49(33(2)74)61(86)72-30-41(76)27-44(72)56(83)67-50(57(84)68-51(62(73)87)46(78)18-21-63)47(79)24-35-8-17-45(77)48(25-35)90-94-92-91-88/h3-17,25,32-33,40-44,46-47,49-53,74-80,88H,18-24,26-31,63H2,1-2H3,(H,64,85)(H,65,81)(H,66,82)(H,67,83)(H,68,84)/t32-,33+,40+,41+,43+,44+,46-,47-,49+,50+,51+,52+,53+/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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 1344.49 g/mol, XLogP of -0.58, 19 rotatable bonds, 14 hydrogen bond donors, and 25 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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 59998151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).