N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide;formic acid;1,1,1,2,2,2-hexafluoroethane;2,2,2-trifluoroacetic acid

C71H89F9N12O22S — CID 157240519

About N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide;formic acid;1,1,1,2,2,2-hexafluoroethane;2,2,2-trifluoroacetic acid

N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide;formic acid;1,1,1,2,2,2-hexafluoroethane;2,2,2-trifluoroacetic acid (PubChem CID 157240519) has the molecular formula C71H89F9N12O22S and a molecular weight of 1665.60 g/mol. Its IUPAC name is N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide;formic acid;1,1,1,2,2,2-hexafluoroethane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide;formic acid;1,1,1,2,2,2-hexafluoroethane;2,2,2-trifluoroacetic acid
• PubChem CID: 157240519
• Molecular Formula: C71H89F9N12O22S
• Molecular Weight: 1665.60 g/mol
• Exact Mass: 1664.58
• IUPAC Name: N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide;formic acid;1,1,1,2,2,2-hexafluoroethane;2,2,2-trifluoroacetic acid
• 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(OCCCN)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.FC(F)(F)C(F)(F)F.O=C(O)C(F)(F)F.O=CO.O=CO
• InChI: InChI=1S/C65H84N12O16S.C2F6.C2HF3O2.2CH2O2/c1-35-32-77-55(56(35)84)61(89)68-31-43(79)29-46(69-57(85)39-10-12-40(13-11-39)62-73-74-63(94-62)41-14-16-42(17-15-41)75-24-20-45(21-25-75)93-34-37-7-4-3-5-8-37)58(86)70-52(36(2)78)64(90)76-33-44(80)30-47(76)59(87)71-53(60(88)72-54(65(77)91)49(82)19-23-67)50(83)27-38-9-18-48(81)51(28-38)92-26-6-22-66;3-1(4,5)2(6,7)8;3-2(4,5)1(6)7;2*2-1-3/h3-5,7-18,28,35-36,43-47,49-50,52-56,78-84H,6,19-27,29-34,66-67H2,1-2H3,(H,68,89)(H,69,85)(H,70,86)(H,71,87)(H,72,88);;(H,6,7);2*1H,(H,2,3)/t35-,36+,43+,44+,46-,47-,49+,50+,52-,53-,54-,55-,56-;;;;/m0..../s1
• InChIKey: HSNQBODUBLRTFW-YOIAQFBRSA-N
• XLogP: 0.93
• TPSA: 539.15 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1665.60
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide;formic acid;1,1,1,2,2,2-hexafluoroethane;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide;formic acid;1,1,1,2,2,2-hexafluoroethane;2,2,2-trifluoroacetic acid (CID 157240519) is N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide;formic acid;1,1,1,2,2,2-hexafluoroethane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide;formic acid;1,1,1,2,2,2-hexafluoroethane;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide;formic acid;1,1,1,2,2,2-hexafluoroethane;2,2,2-trifluoroacetic acid 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(OCCCN)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.FC(F)(F)C(F)(F)F.O=C(O)C(F)(F)F.O=CO.O=CO.

What is the InChIKey of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide;formic acid;1,1,1,2,2,2-hexafluoroethane;2,2,2-trifluoroacetic acid?

The InChIKey is HSNQBODUBLRTFW-YOIAQFBRSA-N. The full InChI is InChI=1S/C65H84N12O16S.C2F6.C2HF3O2.2CH2O2/c1-35-32-77-55(56(35)84)61(89)68-31-43(79)29-46(69-57(85)39-10-12-40(13-11-39)62-73-74-63(94-62)41-14-16-42(17-15-41)75-24-20-45(21-25-75)93-34-37-7-4-3-5-8-37)58(86)70-52(36(2)78)64(90)76-33-44(80)30-47(76)59(87)71-53(60(88)72-54(65(77)91)49(82)19-23-67)50(83)27-38-9-18-48(81)51(28-38)92-26-6-22-66;3-1(4,5)2(6,7)8;3-2(4,5)1(6)7;2*2-1-3/h3-5,7-18,28,35-36,43-47,49-50,52-56,78-84H,6,19-27,29-34,66-67H2,1-2H3,(H,68,89)(H,69,85)(H,70,86)(H,71,87)(H,72,88);;(H,6,7);2*1H,(H,2,3)/t35-,36+,43+,44+,46-,47-,49+,50+,52-,53-,54-,55-,56-;;;;/m0..../s1.

What are the key properties of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide;formic acid;1,1,1,2,2,2-hexafluoroethane;2,2,2-trifluoroacetic acid?

N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide;formic acid;1,1,1,2,2,2-hexafluoroethane;2,2,2-trifluoroacetic acid has a molecular weight of 1665.60 g/mol, XLogP of 0.93, 19 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1R)-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-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide;formic acid;1,1,1,2,2,2-hexafluoroethane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157240519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).