sodium N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]piperazin-1-yl]phenyl]benzamide

C64H80N11NaO20S — CID 59998281

About sodium N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]piperazin-1-yl]phenyl]benzamide

sodium N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]piperazin-1-yl]phenyl]benzamide (PubChem CID 59998281) has the molecular formula C64H80N11NaO20S and a molecular weight of 1378.46 g/mol. Its IUPAC name is sodium N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]piperazin-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: sodium N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]piperazin-1-yl]phenyl]benzamide
• PubChem CID: 59998281
• Molecular Formula: C64H80N11NaO20S
• Molecular Weight: 1378.46 g/mol
• Exact Mass: 1377.52
• IUPAC Name: sodium N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]piperazin-1-yl]phenyl]benzamide
• SMILES: [C-]#[N+]C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)c(OSOO[O-])c2)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](NC(=O)c2ccc(-c3ccc(N4CCN(c5ccc(N6C[C@@H](C)O[C@@H](C)C6)cc5)CC4)cc3)cc2)C[C@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@H](C)CN2C1=O.[Na+]
• InChI: InChI=1S/C64H81N11O20S.Na/c1-33-29-75-54(55(33)81)62(88)66-27-44(77)25-46(67-58(84)39-8-6-37(7-9-39)38-10-13-41(14-11-38)71-20-22-72(23-21-71)42-15-17-43(18-16-42)73-30-34(2)92-35(3)31-73)59(85)68-51(36(4)76)63(89)74-32-45(78)26-47(74)60(86)70-53(61(87)69-52(64(75)90)49(80)28-65-5)57(83)56(82)40-12-19-48(79)50(24-40)93-96-95-94-91;/h6-19,24,33-36,44-47,49,51-57,76-83,91H,20-23,25-32H2,1-4H3,(H,66,88)(H,67,84)(H,68,85)(H,69,87)(H,70,86);/q;+1/p-1/t33-,34-,35+,36+,44+,45+,46+,47+,49-,51+,52+,53+,54+,55+,56+,57+;/m1./s1
• InChIKey: JHSPALRPIVHDMU-ZZXBOQJRSA-M
• XLogP: -5.47
• TPSA: 422.02 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1378.46
LogP ≤ 5	-5.47
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]piperazin-1-yl]phenyl]benzamide?

The IUPAC name of sodium N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]piperazin-1-yl]phenyl]benzamide (CID 59998281) is sodium N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]piperazin-1-yl]phenyl]benzamide.

What is the SMILES notation for sodium N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]piperazin-1-yl]phenyl]benzamide?

The canonical SMILES for sodium N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]piperazin-1-yl]phenyl]benzamide is [C-]#[N+]C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)c(OSOO[O-])c2)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](NC(=O)c2ccc(-c3ccc(N4CCN(c5ccc(N6C[C@@H](C)O[C@@H](C)C6)cc5)CC4)cc3)cc2)C[C@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@H](C)CN2C1=O.[Na+].

What is the InChIKey of sodium N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]piperazin-1-yl]phenyl]benzamide?

The InChIKey is JHSPALRPIVHDMU-ZZXBOQJRSA-M. The full InChI is InChI=1S/C64H81N11O20S.Na/c1-33-29-75-54(55(33)81)62(88)66-27-44(77)25-46(67-58(84)39-8-6-37(7-9-39)38-10-13-41(14-11-38)71-20-22-72(23-21-71)42-15-17-43(18-16-42)73-30-34(2)92-35(3)31-73)59(85)68-51(36(4)76)63(89)74-32-45(78)26-47(74)60(86)70-53(61(87)69-52(64(75)90)49(80)28-65-5)57(83)56(82)40-12-19-48(79)50(24-40)93-96-95-94-91;/h6-19,24,33-36,44-47,49,51-57,76-83,91H,20-23,25-32H2,1-4H3,(H,66,88)(H,67,84)(H,68,85)(H,69,87)(H,70,86);/q;+1/p-1/t33-,34-,35+,36+,44+,45+,46+,47+,49-,51+,52+,53+,54+,55+,56+,57+;/m1./s1.

What are the key properties of sodium N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]piperazin-1-yl]phenyl]benzamide?

sodium N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]piperazin-1-yl]phenyl]benzamide has a molecular weight of 1378.46 g/mol, XLogP of -5.47, 16 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for sodium N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-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-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 59998281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).