N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-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-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide

C61H85N11O17S — CID 91075140

About N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-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-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide

N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-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-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 91075140) has the molecular formula C61H85N11O17S and a molecular weight of 1276.48 g/mol. Its IUPAC name is N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-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-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-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-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 91075140
• Molecular Formula: C61H85N11O17S
• Molecular Weight: 1276.48 g/mol
• Exact Mass: 1275.58
• IUPAC Name: N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-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-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: COCCCCCCCCOc1ccc(-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)CCN)NC(=O)[C@H]([C@H](O)Cc5ccc(O)c(OCCN)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/C61H85N11O17S/c1-33-31-72-51(52(33)79)57(84)64-30-39(74)28-42(65-53(80)36-11-13-37(14-12-36)58-69-70-59(90-58)38-15-17-41(18-16-38)88-24-9-7-5-4-6-8-23-87-3)54(81)66-48(34(2)73)60(85)71-32-40(75)29-43(71)55(82)67-49(56(83)68-50(61(72)86)45(77)20-21-62)46(78)26-35-10-19-44(76)47(27-35)89-25-22-63/h10-19,27,33-34,39-40,42-43,45-46,48-52,73-79H,4-9,20-26,28-32,62-63H2,1-3H3,(H,64,84)(H,65,80)(H,66,81)(H,67,82)(H,68,83)/t33-,34+,39+,40+,42-,43-,45+,46+,48-,49-,50-,51-,52-/m0/s1
• InChIKey: IUZKDAQZNADFTP-BKZGRYSJSA-N
• XLogP: -1.42
• TPSA: 433.24 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1276.48
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-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-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-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-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 91075140) is N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-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-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-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-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-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-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide is COCCCCCCCCOc1ccc(-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)CCN)NC(=O)[C@H]([C@H](O)Cc5ccc(O)c(OCCN)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,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-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-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is IUZKDAQZNADFTP-BKZGRYSJSA-N. The full InChI is InChI=1S/C61H85N11O17S/c1-33-31-72-51(52(33)79)57(84)64-30-39(74)28-42(65-53(80)36-11-13-37(14-12-36)58-69-70-59(90-58)38-15-17-41(18-16-38)88-24-9-7-5-4-6-8-23-87-3)54(81)66-48(34(2)73)60(85)71-32-40(75)29-43(71)55(82)67-49(56(83)68-50(61(72)86)45(77)20-21-62)46(78)26-35-10-19-44(76)47(27-35)89-25-22-63/h10-19,27,33-34,39-40,42-43,45-46,48-52,73-79H,4-9,20-26,28-32,62-63H2,1-3H3,(H,64,84)(H,65,80)(H,66,81)(H,67,82)(H,68,83)/t33-,34+,39+,40+,42-,43-,45+,46+,48-,49-,50-,51-,52-/m0/s1.

What are the key properties of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-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-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-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-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 1276.48 g/mol, XLogP of -1.42, 24 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-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-(8-methoxyoctoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 91075140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).