4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-3-[(1R)-1-hydroxy-3-(2,3,4,5,6-pentahydroxyhexylamino)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

C64H92N10O25S2 — CID 91382114

About 4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-3-[(1R)-1-hydroxy-3-(2,3,4,5,6-pentahydroxyhexylamino)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,11R,15S,18S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-3-[(1R)-1-hydroxy-3-(2,3,4,5,6-pentahydroxyhexylamino)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 91382114) has the molecular formula C64H92N10O25S2 and a molecular weight of 1465.62 g/mol. Its IUPAC name is 4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-3-[(1R)-1-hydroxy-3-(2,3,4,5,6-pentahydroxyhexylamino)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,11R,15S,18S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-3-[(1R)-1-hydroxy-3-(2,3,4,5,6-pentahydroxyhexylamino)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: 91382114
• Molecular Formula: C64H92N10O25S2
• Molecular Weight: 1465.62 g/mol
• Exact Mass: 1464.57
• IUPAC Name: 4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-3-[(1R)-1-hydroxy-3-(2,3,4,5,6-pentahydroxyhexylamino)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)CCNCC(O)C(O)C(O)C(O)CO)NC(=O)[C@H]([C@H](O)Cc5ccc(O)c(OS(O)(O)O)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/C64H92N10O25S2/c1-32-29-74-52(53(32)84)60(91)66-27-38(77)25-41(67-56(87)35-10-12-36(13-11-35)61-71-72-62(100-61)37-14-16-40(17-15-37)98-22-8-6-4-5-7-21-97-3)57(88)68-49(33(2)76)63(92)73-30-39(78)26-42(73)58(89)69-50(45(81)23-34-9-18-43(79)48(24-34)99-101(94,95)96)59(90)70-51(64(74)93)44(80)19-20-65-28-46(82)54(85)55(86)47(83)31-75/h9-18,24,32-33,38-39,41-42,44-47,49-55,65,75-86,94-96H,4-8,19-23,25-31H2,1-3H3,(H,66,91)(H,67,87)(H,68,88)(H,69,89)(H,70,90)/t32-,33+,38+,39+,41-,42-,44+,45+,46?,47?,49-,50-,51-,52-,53-,54?,55?/m0/s1
• InChIKey: BMJNFILPUZOREK-BEPDINRTSA-N
• XLogP: -3.57
• TPSA: 555.07 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 29
• Rotatable Bonds: 29
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1465.62
LogP ≤ 5	-3.57
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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,11R,15S,18S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-3-[(1R)-1-hydroxy-3-(2,3,4,5,6-pentahydroxyhexylamino)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,11R,15S,18S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-3-[(1R)-1-hydroxy-3-(2,3,4,5,6-pentahydroxyhexylamino)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 91382114) is 4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-3-[(1R)-1-hydroxy-3-(2,3,4,5,6-pentahydroxyhexylamino)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,11R,15S,18S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-3-[(1R)-1-hydroxy-3-(2,3,4,5,6-pentahydroxyhexylamino)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,11R,15S,18S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-3-[(1R)-1-hydroxy-3-(2,3,4,5,6-pentahydroxyhexylamino)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)CCNCC(O)C(O)C(O)C(O)CO)NC(=O)[C@H]([C@H](O)Cc5ccc(O)c(OS(O)(O)O)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,11R,15S,18S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-3-[(1R)-1-hydroxy-3-(2,3,4,5,6-pentahydroxyhexylamino)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 BMJNFILPUZOREK-BEPDINRTSA-N. The full InChI is InChI=1S/C64H92N10O25S2/c1-32-29-74-52(53(32)84)60(91)66-27-38(77)25-41(67-56(87)35-10-12-36(13-11-35)61-71-72-62(100-61)37-14-16-40(17-15-37)98-22-8-6-4-5-7-21-97-3)57(88)68-49(33(2)76)63(92)73-30-39(78)26-42(73)58(89)69-50(45(81)23-34-9-18-43(79)48(24-34)99-101(94,95)96)59(90)70-51(64(74)93)44(80)19-20-65-28-46(82)54(85)55(86)47(83)31-75/h9-18,24,32-33,38-39,41-42,44-47,49-55,65,75-86,94-96H,4-8,19-23,25-31H2,1-3H3,(H,66,91)(H,67,87)(H,68,88)(H,69,89)(H,70,90)/t32-,33+,38+,39+,41-,42-,44+,45+,46?,47?,49-,50-,51-,52-,53-,54?,55?/m0/s1.

What are the key properties of 4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-3-[(1R)-1-hydroxy-3-(2,3,4,5,6-pentahydroxyhexylamino)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,11R,15S,18S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-3-[(1R)-1-hydroxy-3-(2,3,4,5,6-pentahydroxyhexylamino)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 1465.62 g/mol, XLogP of -3.57, 29 rotatable bonds, 21 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,11R,15S,18S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-3-[(1R)-1-hydroxy-3-(2,3,4,5,6-pentahydroxyhexylamino)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 91382114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).