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-[4-(3-ethoxypropoxy)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride

C62H88Cl2N12O17S — CID 160576641

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-[4-(3-ethoxypropoxy)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride

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-[4-(3-ethoxypropoxy)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride (PubChem CID 160576641) has the molecular formula C62H88Cl2N12O17S and a molecular weight of 1376.43 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-[4-(3-ethoxypropoxy)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride.

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-[4-(3-ethoxypropoxy)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride
• PubChem CID: 160576641
• Molecular Formula: C62H88Cl2N12O17S
• Molecular Weight: 1376.43 g/mol
• Exact Mass: 1374.55
• 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-[4-(3-ethoxypropoxy)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride
• SMILES: CCOCCCOC1CCN(c2ccc(-c3nnc(-c4ccc(C(=O)N[C@H]5C[C@@H](O)CNC(=O)[C@@H]6[C@@H](O)[C@@H](C)CN6C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)Cc6ccc(O)c(OCCN)c6)NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@H]([C@@H](C)O)NC5=O)cc4)s3)cc2)CC1.Cl.Cl
• InChI: InChI=1S/C62H86N12O17S.2ClH/c1-4-89-23-5-24-90-42-17-21-72(22-18-42)39-13-11-38(12-14-39)60-71-70-59(92-60)37-9-7-36(8-10-37)54(82)66-43-28-40(76)30-65-58(86)52-53(81)33(2)31-74(52)62(88)51(46(79)16-19-63)69-57(85)50(47(80)26-35-6-15-45(78)48(27-35)91-25-20-64)68-56(84)44-29-41(77)32-73(44)61(87)49(34(3)75)67-55(43)83;;/h6-15,27,33-34,40-44,46-47,49-53,75-81H,4-5,16-26,28-32,63-64H2,1-3H3,(H,65,86)(H,66,82)(H,67,83)(H,68,84)(H,69,85);2*1H/t33-,34+,40+,41+,43-,44-,46+,47+,49-,50-,51-,52-,53-;;/m0../s1
• InChIKey: OLJAWUFHESJIKG-XRJNEODPSA-N
• XLogP: -1.53
• TPSA: 436.48 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1376.43
LogP ≤ 5	-1.53
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

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-[4-(3-ethoxypropoxy)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride?

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-[4-(3-ethoxypropoxy)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride (CID 160576641) 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-[4-(3-ethoxypropoxy)piperidin-1-yl]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)-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-[4-(3-ethoxypropoxy)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride?

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-[4-(3-ethoxypropoxy)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride is CCOCCCOC1CCN(c2ccc(-c3nnc(-c4ccc(C(=O)N[C@H]5C[C@@H](O)CNC(=O)[C@@H]6[C@@H](O)[C@@H](C)CN6C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)Cc6ccc(O)c(OCCN)c6)NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@H]([C@@H](C)O)NC5=O)cc4)s3)cc2)CC1.Cl.Cl.

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-[4-(3-ethoxypropoxy)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride?

The InChIKey is OLJAWUFHESJIKG-XRJNEODPSA-N. The full InChI is InChI=1S/C62H86N12O17S.2ClH/c1-4-89-23-5-24-90-42-17-21-72(22-18-42)39-13-11-38(12-14-39)60-71-70-59(92-60)37-9-7-36(8-10-37)54(82)66-43-28-40(76)30-65-58(86)52-53(81)33(2)31-74(52)62(88)51(46(79)16-19-63)69-57(85)50(47(80)26-35-6-15-45(78)48(27-35)91-25-20-64)68-56(84)44-29-41(77)32-73(44)61(87)49(34(3)75)67-55(43)83;;/h6-15,27,33-34,40-44,46-47,49-53,75-81H,4-5,16-26,28-32,63-64H2,1-3H3,(H,65,86)(H,66,82)(H,67,83)(H,68,84)(H,69,85);2*1H/t33-,34+,40+,41+,43-,44-,46+,47+,49-,50-,51-,52-,53-;;/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-[4-(3-ethoxypropoxy)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride?

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-[4-(3-ethoxypropoxy)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride has a molecular weight of 1376.43 g/mol, XLogP of -1.53, 21 rotatable bonds, 14 hydrogen bond donors, and 23 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-[4-(3-ethoxypropoxy)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;dihydrochloride is sourced from PubChem (CID 160576641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).