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

C60H85Cl2N11O17S — CID 157196111

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

N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-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-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride (PubChem CID 157196111) has the molecular formula C60H85Cl2N11O17S and a molecular weight of 1335.37 g/mol. Its IUPAC name is N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-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-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-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-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride
• PubChem CID: 157196111
• Molecular Formula: C60H85Cl2N11O17S
• Molecular Weight: 1335.37 g/mol
• Exact Mass: 1333.52
• IUPAC Name: N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-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-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride
• SMILES: COCCCCCCOc1ccc(-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(OCCCN)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)s2)cc1.Cl.Cl
• InChI: InChI=1S/C60H83N11O17S.2ClH/c1-32-30-71-50(51(32)78)56(83)63-29-38(73)27-41(64-52(79)35-10-12-36(13-11-35)57-68-69-58(89-57)37-14-16-40(17-15-37)87-23-7-5-4-6-22-86-3)53(80)65-47(33(2)72)59(84)70-31-39(74)28-42(70)54(81)66-48(55(82)67-49(60(71)85)44(76)19-21-62)45(77)25-34-9-18-43(75)46(26-34)88-24-8-20-61;;/h9-18,26,32-33,38-39,41-42,44-45,47-51,72-78H,4-8,19-25,27-31,61-62H2,1-3H3,(H,63,83)(H,64,79)(H,65,80)(H,66,81)(H,67,82);2*1H/t32-,33+,38+,39+,41-,42-,44+,45+,47-,48-,49-,50-,51-;;/m0../s1
• InChIKey: UNOYVSPRTPISAB-VTSOIFBOSA-N
• XLogP: -0.97
• TPSA: 433.24 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1335.37
LogP ≤ 5	-0.97
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)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-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-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride?

The IUPAC name of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-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-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride (CID 157196111) is N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-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-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride.

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

The canonical SMILES for N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-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-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride is COCCCCCCOc1ccc(-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(OCCCN)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)s2)cc1.Cl.Cl.

What is the InChIKey of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-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-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride?

The InChIKey is UNOYVSPRTPISAB-VTSOIFBOSA-N. The full InChI is InChI=1S/C60H83N11O17S.2ClH/c1-32-30-71-50(51(32)78)56(83)63-29-38(73)27-41(64-52(79)35-10-12-36(13-11-35)57-68-69-58(89-57)37-14-16-40(17-15-37)87-23-7-5-4-6-22-86-3)53(80)65-47(33(2)72)59(84)70-31-39(74)28-42(70)54(81)66-48(55(82)67-49(60(71)85)44(76)19-21-62)45(77)25-34-9-18-43(75)46(26-34)88-24-8-20-61;;/h9-18,26,32-33,38-39,41-42,44-45,47-51,72-78H,4-8,19-25,27-31,61-62H2,1-3H3,(H,63,83)(H,64,79)(H,65,80)(H,66,81)(H,67,82);2*1H/t32-,33+,38+,39+,41-,42-,44+,45+,47-,48-,49-,50-,51-;;/m0../s1.

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

N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-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-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride has a molecular weight of 1335.37 g/mol, XLogP of -0.97, 23 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)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-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-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride is sourced from PubChem (CID 157196111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).