sodium [(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26R)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamoyloxymethyl acetate

C62H81N10NaO24S2 — CID 59998426

About sodium [(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26R)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamoyloxymethyl acetate

sodium [(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26R)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamoyloxymethyl acetate (PubChem CID 59998426) has the molecular formula C62H81N10NaO24S2 and a molecular weight of 1437.50 g/mol. Its IUPAC name is sodium [(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26R)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamoyloxymethyl acetate.

Molecular Properties

• Compound Name: sodium [(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26R)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamoyloxymethyl acetate
• PubChem CID: 59998426
• Molecular Formula: C62H81N10NaO24S2
• Molecular Weight: 1437.50 g/mol
• Exact Mass: 1436.48
• IUPAC Name: sodium [(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26R)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamoyloxymethyl acetate
• SMILES: COCCCCCCCOc1ccc(-c2nnc(-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)CCNC(=O)OCOC(C)=O)NC(=O)[C@H]([C@H](O)Cc5ccc(O)c(OSOO[O-])c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)s2)cc1.[Na+]
• InChI: InChI=1S/C62H82N10O24S2.Na/c1-32-29-72-51(52(32)80)57(85)64-28-39(75)26-42(65-53(81)36-11-13-37(14-12-36)58-69-70-59(97-58)38-15-17-41(18-16-38)91-23-9-7-5-6-8-22-90-4)54(82)66-48(33(2)73)60(86)71-30-40(76)27-43(71)55(83)67-49(46(79)24-35-10-19-44(77)47(25-35)94-98-96-95-89)56(84)68-50(61(72)87)45(78)20-21-63-62(88)93-31-92-34(3)74;/h10-19,25,32-33,39-40,42-43,45-46,48-52,73,75-80,89H,5-9,20-24,26-31H2,1-4H3,(H,63,88)(H,64,85)(H,65,81)(H,66,82)(H,67,83)(H,68,84);/q;+1/p-1/t32-,33-,39-,40-,42+,43+,45-,46-,48+,49+,50+,51+,52+;/m1./s1
• InChIKey: GMEVYQSTFUMUHG-NRIWVIOCSA-M
• XLogP: -4.69
• TPSA: 487.35 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1437.50
LogP ≤ 5	-4.69
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 [(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26R)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamoyloxymethyl acetate?

The IUPAC name of sodium [(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26R)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamoyloxymethyl acetate (CID 59998426) is sodium [(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26R)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamoyloxymethyl acetate.

What is the SMILES notation for sodium [(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26R)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamoyloxymethyl acetate?

The canonical SMILES for sodium [(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26R)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamoyloxymethyl acetate is COCCCCCCCOc1ccc(-c2nnc(-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)CCNC(=O)OCOC(C)=O)NC(=O)[C@H]([C@H](O)Cc5ccc(O)c(OSOO[O-])c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)s2)cc1.[Na+].

What is the InChIKey of sodium [(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26R)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamoyloxymethyl acetate?

The InChIKey is GMEVYQSTFUMUHG-NRIWVIOCSA-M. The full InChI is InChI=1S/C62H82N10O24S2.Na/c1-32-29-72-51(52(32)80)57(85)64-28-39(75)26-42(65-53(81)36-11-13-37(14-12-36)58-69-70-59(97-58)38-15-17-41(18-16-38)91-23-9-7-5-6-8-22-90-4)54(82)66-48(33(2)73)60(86)71-30-40(76)27-43(71)55(83)67-49(46(79)24-35-10-19-44(77)47(25-35)94-98-96-95-89)56(84)68-50(61(72)87)45(78)20-21-63-62(88)93-31-92-34(3)74;/h10-19,25,32-33,39-40,42-43,45-46,48-52,73,75-80,89H,5-9,20-24,26-31H2,1-4H3,(H,63,88)(H,64,85)(H,65,81)(H,66,82)(H,67,83)(H,68,84);/q;+1/p-1/t32-,33-,39-,40-,42+,43+,45-,46-,48+,49+,50+,51+,52+;/m1./s1.

What are the key properties of sodium [(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26R)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamoyloxymethyl acetate?

sodium [(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26R)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamoyloxymethyl acetate has a molecular weight of 1437.50 g/mol, XLogP of -4.69, 27 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(3R)-3-hydroxy-3-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26R)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl]carbamoyloxymethyl acetate is sourced from PubChem (CID 59998426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).