sodium 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-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]benzamide

C60H69N10NaO20S2 — CID 59998026

About sodium 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-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]benzamide

sodium 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-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]benzamide (PubChem CID 59998026) has the molecular formula C60H69N10NaO20S2 and a molecular weight of 1337.39 g/mol. Its IUPAC name is sodium 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-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]benzamide.

Molecular Properties

• Compound Name: sodium 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-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]benzamide
• PubChem CID: 59998026
• Molecular Formula: C60H69N10NaO20S2
• Molecular Weight: 1337.39 g/mol
• Exact Mass: 1336.40
• IUPAC Name: sodium 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-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]benzamide
• SMILES: [C-]#[N+]C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)Cc2ccc(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(-c3nnc(-c4ccc(-c5ccc(OCCCOC)cc5)cc4)s3)cc2)C[C@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@H](C)CN2C1=O.[Na+]
• InChI: InChI=1S/C60H70N10O20S2.Na/c1-30-28-70-50(51(30)77)56(82)62-26-38(72)24-41(63-52(78)35-9-13-37(14-10-35)58-68-67-57(91-58)36-11-7-33(8-12-36)34-15-17-40(18-16-34)87-21-5-20-86-4)53(79)64-47(31(2)71)59(83)69-29-39(73)25-42(69)54(80)65-48(55(81)66-49(60(70)84)45(76)27-61-3)44(75)22-32-6-19-43(74)46(23-32)88-92-90-89-85;/h6-19,23,30-31,38-39,41-42,44-45,47-51,71-77,85H,5,20-22,24-29H2,1-2,4H3,(H,62,82)(H,63,78)(H,64,79)(H,65,80)(H,66,81);/q;+1/p-1/t30-,31+,38+,39+,41+,42+,44-,45-,47+,48+,49+,50+,51+;/m1./s1
• InChIKey: CISBMCGQDIASSX-ZGVOLCCKSA-M
• XLogP: -4.30
• TPSA: 427.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1337.39
LogP ≤ 5	-4.30
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-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]benzamide?

The IUPAC name of sodium 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-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]benzamide (CID 59998026) is sodium 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-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]benzamide.

What is the SMILES notation for sodium 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-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]benzamide?

The canonical SMILES for sodium 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-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]benzamide is [C-]#[N+]C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)Cc2ccc(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(-c3nnc(-c4ccc(-c5ccc(OCCCOC)cc5)cc4)s3)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 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-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]benzamide?

The InChIKey is CISBMCGQDIASSX-ZGVOLCCKSA-M. The full InChI is InChI=1S/C60H70N10O20S2.Na/c1-30-28-70-50(51(30)77)56(82)62-26-38(72)24-41(63-52(78)35-9-13-37(14-10-35)58-68-67-57(91-58)36-11-7-33(8-12-36)34-15-17-40(18-16-34)87-21-5-20-86-4)53(79)64-47(31(2)71)59(83)69-29-39(73)25-42(69)54(80)65-48(55(81)66-49(60(70)84)45(76)27-61-3)44(75)22-32-6-19-43(74)46(23-32)88-92-90-89-85;/h6-19,23,30-31,38-39,41-42,44-45,47-51,71-77,85H,5,20-22,24-29H2,1-2,4H3,(H,62,82)(H,63,78)(H,64,79)(H,65,80)(H,66,81);/q;+1/p-1/t30-,31+,38+,39+,41+,42+,44-,45-,47+,48+,49+,50+,51+;/m1./s1.

What are the key properties of sodium 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-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]benzamide?

sodium 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-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]benzamide has a molecular weight of 1337.39 g/mol, XLogP of -4.30, 20 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-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]benzamide is sourced from PubChem (CID 59998026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).