N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-(3-aminopropanoyl)-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-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide

C58H76N10O20S2 — CID 59998414

About N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-(3-aminopropanoyl)-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-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide

N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-(3-aminopropanoyl)-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-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 59998414) has the molecular formula C58H76N10O20S2 and a molecular weight of 1297.43 g/mol. Its IUPAC name is N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-(3-aminopropanoyl)-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-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-(3-aminopropanoyl)-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-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 59998414
• Molecular Formula: C58H76N10O20S2
• Molecular Weight: 1297.43 g/mol
• Exact Mass: 1296.47
• IUPAC Name: N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-(3-aminopropanoyl)-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-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-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(=O)CCN)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/C58H76N10O20S2/c1-30-28-68-48(49(30)75)54(80)60-27-36(70)25-39(61-50(76)33-10-12-34(13-11-33)55-65-66-56(89-55)35-14-16-38(17-15-35)85-22-8-6-4-5-7-21-84-3)51(77)62-45(31(2)69)57(81)67-29-37(71)26-40(67)52(78)63-46(53(79)64-47(58(68)82)42(73)19-20-59)43(74)23-32-9-18-41(72)44(24-32)86-90-88-87-83/h9-18,24,30-31,36-37,39-40,43,45-49,69-72,74-75,83H,4-8,19-23,25-29,59H2,1-3H3,(H,60,80)(H,61,76)(H,62,77)(H,63,78)(H,64,79)/t30-,31+,36+,37+,39+,40+,43-,45+,46+,47+,48+,49+/m1/s1
• InChIKey: ABAUUHZKMMFTFN-IYMGKHFRSA-N
• XLogP: -0.58
• TPSA: 442.75 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.43
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-(3-aminopropanoyl)-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-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-(3-aminopropanoyl)-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-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 59998414) is N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-(3-aminopropanoyl)-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-(7-methoxyheptoxy)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-(3-aminopropanoyl)-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-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-(3-aminopropanoyl)-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-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-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(=O)CCN)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 N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-(3-aminopropanoyl)-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-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is ABAUUHZKMMFTFN-IYMGKHFRSA-N. The full InChI is InChI=1S/C58H76N10O20S2/c1-30-28-68-48(49(30)75)54(80)60-27-36(70)25-39(61-50(76)33-10-12-34(13-11-33)55-65-66-56(89-55)35-14-16-38(17-15-35)85-22-8-6-4-5-7-21-84-3)51(77)62-45(31(2)69)57(81)67-29-37(71)26-40(67)52(78)63-46(53(79)64-47(58(68)82)42(73)19-20-59)43(74)23-32-9-18-41(72)44(24-32)86-90-88-87-83/h9-18,24,30-31,36-37,39-40,43,45-49,69-72,74-75,83H,4-8,19-23,25-29,59H2,1-3H3,(H,60,80)(H,61,76)(H,62,77)(H,63,78)(H,64,79)/t30-,31+,36+,37+,39+,40+,43-,45+,46+,47+,48+,49+/m1/s1.

What are the key properties of N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-(3-aminopropanoyl)-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-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-(3-aminopropanoyl)-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-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 1297.43 g/mol, XLogP of -0.58, 24 rotatable bonds, 13 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-(3-aminopropanoyl)-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-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 59998414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).