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-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]benzamide

C62H90N10O20S — CID 59998313

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-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]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-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]benzamide (PubChem CID 59998313) has the molecular formula C62H90N10O20S and a molecular weight of 1327.52 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-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]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-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]benzamide
• PubChem CID: 59998313
• Molecular Formula: C62H90N10O20S
• Molecular Weight: 1327.52 g/mol
• Exact Mass: 1326.61
• 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-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]benzamide
• SMILES: COCCCCCCCOc1c(C)cc(N2CCN(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)cc1C
• InChI: InChI=1S/C62H90N10O20S/c1-34-25-41(26-35(2)55(34)89-24-10-8-6-7-9-23-88-5)70-21-19-69(20-22-70)40-14-12-39(13-15-40)56(80)65-44-29-42(74)31-64-60(84)53-54(79)36(3)32-72(53)62(86)52(47(77)17-18-63)68-59(83)51(48(78)27-38-11-16-46(76)49(28-38)90-93-92-91-87)67-58(82)45-30-43(75)33-71(45)61(85)50(37(4)73)66-57(44)81/h11-16,25-26,28,36-37,42-45,47-48,50-54,73-79,87H,6-10,17-24,27,29-33,63H2,1-5H3,(H,64,84)(H,65,80)(H,66,81)(H,67,82)(H,68,83)/t36-,37+,42+,43+,44+,45+,47-,48-,50+,51+,52+,53+,54+/m1/s1
• InChIKey: YNCPQWAVLDGEFN-MSCYULFXSA-N
• XLogP: -1.03
• TPSA: 426.61 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1327.52
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]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-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]benzamide (CID 59998313) 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-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-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]-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-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]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-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]benzamide is COCCCCCCCOc1c(C)cc(N2CCN(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)cc1C.

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-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]benzamide?

The InChIKey is YNCPQWAVLDGEFN-MSCYULFXSA-N. The full InChI is InChI=1S/C62H90N10O20S/c1-34-25-41(26-35(2)55(34)89-24-10-8-6-7-9-23-88-5)70-21-19-69(20-22-70)40-14-12-39(13-15-40)56(80)65-44-29-42(74)31-64-60(84)53-54(79)36(3)32-72(53)62(86)52(47(77)17-18-63)68-59(83)51(48(78)27-38-11-16-46(76)49(28-38)90-93-92-91-87)67-58(82)45-30-43(75)33-71(45)61(85)50(37(4)73)66-57(44)81/h11-16,25-26,28,36-37,42-45,47-48,50-54,73-79,87H,6-10,17-24,27,29-33,63H2,1-5H3,(H,64,84)(H,65,80)(H,66,81)(H,67,82)(H,68,83)/t36-,37+,42+,43+,44+,45+,47-,48-,50+,51+,52+,53+,54+/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-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]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-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]benzamide has a molecular weight of 1327.52 g/mol, XLogP of -1.03, 24 rotatable bonds, 14 hydrogen bond donors, and 24 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-(7-methoxyheptoxy)-3,5-dimethylphenyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 59998313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).