4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[4-(trioxidanylsulfanyl)butylamino]propyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide

C62H86N10O23S3 — CID 59998436

About 4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[4-(trioxidanylsulfanyl)butylamino]propyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide

4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[4-(trioxidanylsulfanyl)butylamino]propyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide (PubChem CID 59998436) has the molecular formula C62H86N10O23S3 and a molecular weight of 1435.62 g/mol. Its IUPAC name is 4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[4-(trioxidanylsulfanyl)butylamino]propyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide.

Molecular Properties

• Compound Name: 4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[4-(trioxidanylsulfanyl)butylamino]propyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide
• PubChem CID: 59998436
• Molecular Formula: C62H86N10O23S3
• Molecular Weight: 1435.62 g/mol
• Exact Mass: 1434.50
• IUPAC Name: 4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[4-(trioxidanylsulfanyl)butylamino]propyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide
• SMILES: COCCCCCCCOc1ccc(-c2nnc(-c3ccc(C(=O)N[C@H]4C[C@H](O)CNC(=O)[C@@H]5[C@@H](O)[C@H](C)CN5C(=O)[C@H]([C@H](O)CCNCCCCSOOO)NC(=O)[C@H]([C@H](O)Cc5ccc(O)c(OSOOO)c5)NC(=O)[C@@H]5C[C@H](O)CN5C(=O)[C@H]([C@H](C)O)NC4=O)cc3)s2)cc1
• InChI: InChI=1S/C62H86N10O23S3/c1-34-32-72-52(53(34)79)58(84)64-31-40(74)29-43(65-54(80)37-12-14-38(15-13-37)59-69-70-60(97-59)39-16-18-42(19-17-39)90-25-9-6-4-5-8-24-89-3)55(81)66-49(35(2)73)61(85)71-33-41(75)30-44(71)56(82)67-50(47(78)27-36-11-20-45(76)48(28-36)91-98-95-93-88)57(83)68-51(62(72)86)46(77)21-23-63-22-7-10-26-96-94-92-87/h11-20,28,34-35,40-41,43-44,46-47,49-53,63,73-79,87-88H,4-10,21-27,29-33H2,1-3H3,(H,64,84)(H,65,80)(H,66,81)(H,67,82)(H,68,83)/t34-,35+,40+,41+,43+,44+,46-,47-,49+,50+,51+,52+,53+/m1/s1
• InChIKey: RKAAISJUKIDXRP-BJEPHONLSA-N
• XLogP: 0.69
• TPSA: 470.61 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1435.62
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	29

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 4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[4-(trioxidanylsulfanyl)butylamino]propyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?

The IUPAC name of 4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[4-(trioxidanylsulfanyl)butylamino]propyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide (CID 59998436) is 4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[4-(trioxidanylsulfanyl)butylamino]propyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide.

What is the SMILES notation for 4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[4-(trioxidanylsulfanyl)butylamino]propyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?

The canonical SMILES for 4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[4-(trioxidanylsulfanyl)butylamino]propyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide is COCCCCCCCOc1ccc(-c2nnc(-c3ccc(C(=O)N[C@H]4C[C@H](O)CNC(=O)[C@@H]5[C@@H](O)[C@H](C)CN5C(=O)[C@H]([C@H](O)CCNCCCCSOOO)NC(=O)[C@H]([C@H](O)Cc5ccc(O)c(OSOOO)c5)NC(=O)[C@@H]5C[C@H](O)CN5C(=O)[C@H]([C@H](C)O)NC4=O)cc3)s2)cc1.

What is the InChIKey of 4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[4-(trioxidanylsulfanyl)butylamino]propyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?

The InChIKey is RKAAISJUKIDXRP-BJEPHONLSA-N. The full InChI is InChI=1S/C62H86N10O23S3/c1-34-32-72-52(53(34)79)58(84)64-31-40(74)29-43(65-54(80)37-12-14-38(15-13-37)59-69-70-60(97-59)39-16-18-42(19-17-39)90-25-9-6-4-5-8-24-89-3)55(81)66-49(35(2)73)61(85)71-33-41(75)30-44(71)56(82)67-50(47(78)27-36-11-20-45(76)48(28-36)91-98-95-93-88)57(83)68-51(62(72)86)46(77)21-23-63-22-7-10-26-96-94-92-87/h11-20,28,34-35,40-41,43-44,46-47,49-53,63,73-79,87-88H,4-10,21-27,29-33H2,1-3H3,(H,64,84)(H,65,80)(H,66,81)(H,67,82)(H,68,83)/t34-,35+,40+,41+,43+,44+,46-,47-,49+,50+,51+,52+,53+/m1/s1.

What are the key properties of 4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[4-(trioxidanylsulfanyl)butylamino]propyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?

4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[4-(trioxidanylsulfanyl)butylamino]propyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide has a molecular weight of 1435.62 g/mol, XLogP of 0.69, 32 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-3-[4-(trioxidanylsulfanyl)butylamino]propyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide is sourced from PubChem (CID 59998436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).