N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide

C61H84N12O18S2 — CID 90695826

About N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide

N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 90695826) has the molecular formula C61H84N12O18S2 and a molecular weight of 1337.54 g/mol. Its IUPAC name is N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 90695826
• Molecular Formula: C61H84N12O18S2
• Molecular Weight: 1337.54 g/mol
• Exact Mass: 1336.55
• IUPAC Name: N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CC1CCC(N2CCN(c3ccc(-c4nnc(-c5ccc(C(=O)N[C@H]6C[C@@H](O)CNC(=O)[C@@H]7[C@@H](O)[C@@H](C)CN7C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)Cc7ccc(O)c(OS(O)(O)O)c7)NC(=O)[C@@H]7C[C@@H](O)CN7C(=O)[C@H]([C@@H](C)O)NC6=O)cc5)s4)cc3)CC2)CC1
• InChI: InChI=1S/C61H84N12O18S2/c1-31-4-13-38(14-5-31)70-20-22-71(23-21-70)39-15-11-37(12-16-39)59-69-68-58(92-59)36-9-7-35(8-10-36)53(81)64-42-26-40(75)28-63-57(85)51-52(80)32(2)29-73(51)61(87)50(45(78)18-19-62)67-56(84)49(46(79)24-34-6-17-44(77)47(25-34)91-93(88,89)90)66-55(83)43-27-41(76)30-72(43)60(86)48(33(3)74)65-54(42)82/h6-12,15-17,25,31-33,38,40-43,45-46,48-52,74-80,88-90H,4-5,13-14,18-24,26-30,62H2,1-3H3,(H,63,85)(H,64,81)(H,65,82)(H,66,83)(H,67,84)/t31?,32-,33+,38?,40+,41+,42-,43-,45+,46+,48-,49-,50-,51-,52-/m0/s1
• InChIKey: ACIIGZJJXFVDJR-BQTAABPXSA-N
• XLogP: -0.91
• TPSA: 455.93 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1337.54
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

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]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 90695826) is N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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-[4-(4-methylcyclohexyl)piperazin-1-yl]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)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide is CC1CCC(N2CCN(c3ccc(-c4nnc(-c5ccc(C(=O)N[C@H]6C[C@@H](O)CNC(=O)[C@@H]7[C@@H](O)[C@@H](C)CN7C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)Cc7ccc(O)c(OS(O)(O)O)c7)NC(=O)[C@@H]7C[C@@H](O)CN7C(=O)[C@H]([C@@H](C)O)NC6=O)cc5)s4)cc3)CC2)CC1.

What is the InChIKey of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is ACIIGZJJXFVDJR-BQTAABPXSA-N. The full InChI is InChI=1S/C61H84N12O18S2/c1-31-4-13-38(14-5-31)70-20-22-71(23-21-70)39-15-11-37(12-16-39)59-69-68-58(92-59)36-9-7-35(8-10-36)53(81)64-42-26-40(75)28-63-57(85)51-52(80)32(2)29-73(51)61(87)50(45(78)18-19-62)67-56(84)49(46(79)24-34-6-17-44(77)47(25-34)91-93(88,89)90)66-55(83)43-27-41(76)30-72(43)60(86)48(33(3)74)65-54(42)82/h6-12,15-17,25,31-33,38,40-43,45-46,48-52,74-80,88-90H,4-5,13-14,18-24,26-30,62H2,1-3H3,(H,63,85)(H,64,81)(H,65,82)(H,66,83)(H,67,84)/t31?,32-,33+,38?,40+,41+,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)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 1337.54 g/mol, XLogP of -0.91, 15 rotatable bonds, 16 hydrogen bond donors, and 24 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]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 90695826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).