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

C61H82N12O15S — CID 59998457

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

N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 59998457) has the molecular formula C61H82N12O15S and a molecular weight of 1255.46 g/mol. Its IUPAC name is N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 59998457
• Molecular Formula: C61H82N12O15S
• Molecular Weight: 1255.46 g/mol
• Exact Mass: 1254.57
• IUPAC Name: N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-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-(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(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/C61H82N12O15S/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(89-59)36-9-7-35(8-10-36)53(82)64-42-26-40(75)28-63-57(86)51-52(81)32(2)29-73(51)61(88)50(45(78)18-19-62)67-56(85)49(47(80)25-34-6-17-44(77)46(79)24-34)66-55(84)43-27-41(76)30-72(43)60(87)48(33(3)74)65-54(42)83/h6-12,15-17,24,31-33,38,40-43,45,47-52,74-81H,4-5,13-14,18-23,25-30,62H2,1-3H3,(H,63,86)(H,64,82)(H,65,83)(H,66,84)(H,67,85)/t31?,32-,33+,38?,40+,41+,42+,43+,45-,47-,48+,49+,50+,51+,52+/m1/s1
• InChIKey: YBUPXMDCWPHXRO-HPLCQQLVSA-N
• XLogP: -1.72
• TPSA: 406.24 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.46
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 59998457) is N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-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-(4-methylcyclohexyl)piperazin-1-yl]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-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-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-(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(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,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is YBUPXMDCWPHXRO-HPLCQQLVSA-N. The full InChI is InChI=1S/C61H82N12O15S/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(89-59)36-9-7-35(8-10-36)53(82)64-42-26-40(75)28-63-57(86)51-52(81)32(2)29-73(51)61(88)50(45(78)18-19-62)67-56(85)49(47(80)25-34-6-17-44(77)46(79)24-34)66-55(84)43-27-41(76)30-72(43)60(87)48(33(3)74)65-54(42)83/h6-12,15-17,24,31-33,38,40-43,45,47-52,74-81H,4-5,13-14,18-23,25-30,62H2,1-3H3,(H,63,86)(H,64,82)(H,65,83)(H,66,84)(H,67,85)/t31?,32-,33+,38?,40+,41+,42+,43+,45-,47-,48+,49+,50+,51+,52+/m1/s1.

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

N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 1255.46 g/mol, XLogP of -1.72, 13 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 59998457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).