N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-[(1,1-dimethylpiperidin-1-ium-4-yl)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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide

C68H96N13O18S2+ — CID 59998174

About N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-[(1,1-dimethylpiperidin-1-ium-4-yl)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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide

N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-[(1,1-dimethylpiperidin-1-ium-4-yl)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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 59998174) has the molecular formula C68H96N13O18S2+ and a molecular weight of 1447.72 g/mol. Its IUPAC name is N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-[(1,1-dimethylpiperidin-1-ium-4-yl)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-(4-methylcyclohexyl)piperazin-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-[(1,1-dimethylpiperidin-1-ium-4-yl)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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 59998174
• Molecular Formula: C68H96N13O18S2+
• Molecular Weight: 1447.72 g/mol
• Exact Mass: 1446.64
• IUPAC Name: N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-[(1,1-dimethylpiperidin-1-ium-4-yl)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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CC1CCC(N2CCN(c3ccc(-c4nnc(-c5ccc(C(=O)N[C@H]6C[C@H](O)CNC(=O)[C@@H]7[C@@H](O)[C@H](C)CN7C(=O)[C@H]([C@H](O)CCNC7CC[N+](C)(C)CC7)NC(=O)[C@H]([C@H](O)Cc7ccc(O)c(OSOOO)c7)NC(=O)[C@@H]7C[C@H](O)CN7C(=O)[C@H]([C@H](C)O)NC6=O)cc5)s4)cc3)CC2)CC1
• InChI: InChI=1S/C68H95N13O18S2/c1-37-6-15-45(16-7-37)77-24-26-78(27-25-77)46-17-13-43(14-18-46)66-76-75-65(100-66)42-11-9-41(10-12-42)60(89)71-49-32-47(83)34-70-64(93)58-59(88)38(2)35-80(58)68(95)57(52(86)20-23-69-44-21-28-81(4,5)29-22-44)74-63(92)56(53(87)30-40-8-19-51(85)54(31-40)97-101-99-98-96)73-62(91)50-33-48(84)36-79(50)67(94)55(39(3)82)72-61(49)90/h8-14,17-19,31,37-39,44-45,47-50,52-53,55-59,69,82-84,86-88H,6-7,15-16,20-30,32-36H2,1-5H3,(H6-,70,71,72,73,74,85,89,90,91,92,93,96)/p+1/t37?,38-,39+,45?,47+,48+,49+,50+,52-,53-,55+,56+,57+,58+,59+/m1/s1
• InChIKey: MERRTKKITBEDCB-HHCUVNTLSA-O
• XLogP: -0.19
• TPSA: 419.94 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1447.72
LogP ≤ 5	-0.19
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': 'quaternary_nitrogen_2', '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-[(1,1-dimethylpiperidin-1-ium-4-yl)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-(4-methylcyclohexyl)piperazin-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-[(1,1-dimethylpiperidin-1-ium-4-yl)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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 59998174) is N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-[(1,1-dimethylpiperidin-1-ium-4-yl)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-(4-methylcyclohexyl)piperazin-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-[(1,1-dimethylpiperidin-1-ium-4-yl)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-(4-methylcyclohexyl)piperazin-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-[(1,1-dimethylpiperidin-1-ium-4-yl)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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide is CC1CCC(N2CCN(c3ccc(-c4nnc(-c5ccc(C(=O)N[C@H]6C[C@H](O)CNC(=O)[C@@H]7[C@@H](O)[C@H](C)CN7C(=O)[C@H]([C@H](O)CCNC7CC[N+](C)(C)CC7)NC(=O)[C@H]([C@H](O)Cc7ccc(O)c(OSOOO)c7)NC(=O)[C@@H]7C[C@H](O)CN7C(=O)[C@H]([C@H](C)O)NC6=O)cc5)s4)cc3)CC2)CC1.

What is the InChIKey of N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-[(1,1-dimethylpiperidin-1-ium-4-yl)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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is MERRTKKITBEDCB-HHCUVNTLSA-O. The full InChI is InChI=1S/C68H95N13O18S2/c1-37-6-15-45(16-7-37)77-24-26-78(27-25-77)46-17-13-43(14-18-46)66-76-75-65(100-66)42-11-9-41(10-12-42)60(89)71-49-32-47(83)34-70-64(93)58-59(88)38(2)35-80(58)68(95)57(52(86)20-23-69-44-21-28-81(4,5)29-22-44)74-63(92)56(53(87)30-40-8-19-51(85)54(31-40)97-101-99-98-96)73-62(91)50-33-48(84)36-79(50)67(94)55(39(3)82)72-61(49)90/h8-14,17-19,31,37-39,44-45,47-50,52-53,55-59,69,82-84,86-88H,6-7,15-16,20-30,32-36H2,1-5H3,(H6-,70,71,72,73,74,85,89,90,91,92,93,96)/p+1/t37?,38-,39+,45?,47+,48+,49+,50+,52-,53-,55+,56+,57+,58+,59+/m1/s1.

What are the key properties of N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-[(1,1-dimethylpiperidin-1-ium-4-yl)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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-[(1,1-dimethylpiperidin-1-ium-4-yl)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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 1447.72 g/mol, XLogP of -0.19, 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-[(1,1-dimethylpiperidin-1-ium-4-yl)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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 59998174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).