N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-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-(6-methoxyhexoxy)phenyl]-1,2-oxazol-3-yl]benzamide

C61H85N9O23S — CID 59064952

About N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-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-(6-methoxyhexoxy)phenyl]-1,2-oxazol-3-yl]benzamide

N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-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-(6-methoxyhexoxy)phenyl]-1,2-oxazol-3-yl]benzamide (PubChem CID 59064952) has the molecular formula C61H85N9O23S and a molecular weight of 1344.46 g/mol. Its IUPAC name is N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-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-(6-methoxyhexoxy)phenyl]-1,2-oxazol-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-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-(6-methoxyhexoxy)phenyl]-1,2-oxazol-3-yl]benzamide
• PubChem CID: 59064952
• Molecular Formula: C61H85N9O23S
• Molecular Weight: 1344.46 g/mol
• Exact Mass: 1343.55
• IUPAC Name: N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-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-(6-methoxyhexoxy)phenyl]-1,2-oxazol-3-yl]benzamide
• SMILES: COCCCCCCOc1ccc(-c2cc(-c3ccc(C(=O)NC4C[C@@H](O)CNC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CCNC(CO)CO)NC(=O)[C@H]([C@H](O)Cc5ccc(O)c(OS(O)(O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
• InChI: InChI=1S/C61H85N9O23S/c1-32-28-70-53(54(32)79)59(84)63-27-39(74)24-43(64-55(80)37-11-9-35(10-12-37)42-26-48(92-68-42)36-13-15-41(16-14-36)91-21-7-5-4-6-20-90-3)56(81)65-50(33(2)73)60(85)69-29-40(75)25-44(69)57(82)66-51(47(78)22-34-8-17-45(76)49(23-34)93-94(87,88)89)58(83)67-52(61(70)86)46(77)18-19-62-38(30-71)31-72/h8-17,23,26,32-33,38-40,43-44,46-47,50-54,62,71-79,87-89H,4-7,18-22,24-25,27-31H2,1-3H3,(H,63,84)(H,64,80)(H,65,81)(H,66,82)(H,67,83)/t32-,33+,39+,40+,43?,44-,46+,47+,50-,51-,52-,53-,54-/m0/s1
• InChIKey: OUEWPAFTRAASMD-NLWHZESISA-N
• XLogP: -1.90
• TPSA: 494.63 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1344.46
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	25

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,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-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-(6-methoxyhexoxy)phenyl]-1,2-oxazol-3-yl]benzamide?

The IUPAC name of N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-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-(6-methoxyhexoxy)phenyl]-1,2-oxazol-3-yl]benzamide (CID 59064952) is N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-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-(6-methoxyhexoxy)phenyl]-1,2-oxazol-3-yl]benzamide.

What is the SMILES notation for N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-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-(6-methoxyhexoxy)phenyl]-1,2-oxazol-3-yl]benzamide?

The canonical SMILES for N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-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-(6-methoxyhexoxy)phenyl]-1,2-oxazol-3-yl]benzamide is COCCCCCCOc1ccc(-c2cc(-c3ccc(C(=O)NC4C[C@@H](O)CNC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CCNC(CO)CO)NC(=O)[C@H]([C@H](O)Cc5ccc(O)c(OS(O)(O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1.

What is the InChIKey of N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-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-(6-methoxyhexoxy)phenyl]-1,2-oxazol-3-yl]benzamide?

The InChIKey is OUEWPAFTRAASMD-NLWHZESISA-N. The full InChI is InChI=1S/C61H85N9O23S/c1-32-28-70-53(54(32)79)59(84)63-27-39(74)24-43(64-55(80)37-11-9-35(10-12-37)42-26-48(92-68-42)36-13-15-41(16-14-36)91-21-7-5-4-6-20-90-3)56(81)65-50(33(2)73)60(85)69-29-40(75)25-44(69)57(82)66-51(47(78)22-34-8-17-45(76)49(23-34)93-94(87,88)89)58(83)67-52(61(70)86)46(77)18-19-62-38(30-71)31-72/h8-17,23,26,32-33,38-40,43-44,46-47,50-54,62,71-79,87-89H,4-7,18-22,24-25,27-31H2,1-3H3,(H,63,84)(H,64,80)(H,65,81)(H,66,82)(H,67,83)/t32-,33+,39+,40+,43?,44-,46+,47+,50-,51-,52-,53-,54-/m0/s1.

What are the key properties of N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-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-(6-methoxyhexoxy)phenyl]-1,2-oxazol-3-yl]benzamide?

N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-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-(6-methoxyhexoxy)phenyl]-1,2-oxazol-3-yl]benzamide has a molecular weight of 1344.46 g/mol, XLogP of -1.90, 25 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-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-(6-methoxyhexoxy)phenyl]-1,2-oxazol-3-yl]benzamide is sourced from PubChem (CID 59064952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).