N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]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-[4-(4-pentoxyphenyl)phenyl]benzamide

C59H76N8O19S — CID 59998235

About N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]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-[4-(4-pentoxyphenyl)phenyl]benzamide

N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]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-[4-(4-pentoxyphenyl)phenyl]benzamide (PubChem CID 59998235) has the molecular formula C59H76N8O19S and a molecular weight of 1233.36 g/mol. Its IUPAC name is N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]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-[4-(4-pentoxyphenyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]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-[4-(4-pentoxyphenyl)phenyl]benzamide
• PubChem CID: 59998235
• Molecular Formula: C59H76N8O19S
• Molecular Weight: 1233.36 g/mol
• Exact Mass: 1232.49
• IUPAC Name: N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]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-[4-(4-pentoxyphenyl)phenyl]benzamide
• SMILES: CCCCCOc1ccc(-c2ccc(-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(OSOOO)c5)NC(=O)[C@@H]5C[C@H](O)CN5C(=O)[C@H]([C@H](C)O)NC4=O)cc3)cc2)cc1
• InChI: InChI=1S/C59H76N8O19S/c1-4-5-6-23-83-41-18-16-37(17-19-41)35-10-8-34(9-11-35)36-12-14-38(15-13-36)53(75)62-42-26-39(69)28-61-57(79)51-52(74)31(2)29-67(51)59(81)50(45(72)21-22-60)65-56(78)49(46(73)24-33-7-20-44(71)47(25-33)84-87-86-85-82)64-55(77)43-27-40(70)30-66(43)58(80)48(32(3)68)63-54(42)76/h7-20,25,31-32,39-40,42-43,45-46,48-52,68-74,82H,4-6,21-24,26-30,60H2,1-3H3,(H,61,79)(H,62,75)(H,63,76)(H,64,77)(H,65,78)/t31-,32+,39+,40+,42+,43+,45-,46-,48+,49+,50+,51+,52+/m1/s1
• InChIKey: NZKUDOGGTZBHPG-BVTNQSDNSA-N
• XLogP: -0.04
• TPSA: 410.90 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.36
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', '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]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]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-[4-(4-pentoxyphenyl)phenyl]benzamide?

The IUPAC name of N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]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-[4-(4-pentoxyphenyl)phenyl]benzamide (CID 59998235) is N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]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-[4-(4-pentoxyphenyl)phenyl]benzamide.

What is the SMILES notation for N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]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-[4-(4-pentoxyphenyl)phenyl]benzamide?

The canonical SMILES for N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]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-[4-(4-pentoxyphenyl)phenyl]benzamide is CCCCCOc1ccc(-c2ccc(-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(OSOOO)c5)NC(=O)[C@@H]5C[C@H](O)CN5C(=O)[C@H]([C@H](C)O)NC4=O)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]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]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-[4-(4-pentoxyphenyl)phenyl]benzamide?

The InChIKey is NZKUDOGGTZBHPG-BVTNQSDNSA-N. The full InChI is InChI=1S/C59H76N8O19S/c1-4-5-6-23-83-41-18-16-37(17-19-41)35-10-8-34(9-11-35)36-12-14-38(15-13-36)53(75)62-42-26-39(69)28-61-57(79)51-52(74)31(2)29-67(51)59(81)50(45(72)21-22-60)65-56(78)49(46(73)24-33-7-20-44(71)47(25-33)84-87-86-85-82)64-55(77)43-27-40(70)30-66(43)58(80)48(32(3)68)63-54(42)76/h7-20,25,31-32,39-40,42-43,45-46,48-52,68-74,82H,4-6,21-24,26-30,60H2,1-3H3,(H,61,79)(H,62,75)(H,63,76)(H,64,77)(H,65,78)/t31-,32+,39+,40+,42+,43+,45-,46-,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]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]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-[4-(4-pentoxyphenyl)phenyl]benzamide?

N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]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-[4-(4-pentoxyphenyl)phenyl]benzamide has a molecular weight of 1233.36 g/mol, XLogP of -0.04, 20 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]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]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-[4-(4-pentoxyphenyl)phenyl]benzamide is sourced from PubChem (CID 59998235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).