sodium 4-[4-[[(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-(trioxidanylsulfanyloxy)phenyl]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]amino]piperidin-1-yl]-4-oxobutanoate

C67H90N11NaO23S2 — CID 59998158

About sodium 4-[4-[[(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-(trioxidanylsulfanyloxy)phenyl]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]amino]piperidin-1-yl]-4-oxobutanoate

sodium 4-[4-[[(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-(trioxidanylsulfanyloxy)phenyl]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]amino]piperidin-1-yl]-4-oxobutanoate (PubChem CID 59998158) has the molecular formula C67H90N11NaO23S2 and a molecular weight of 1504.63 g/mol. Its IUPAC name is sodium 4-[4-[[(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-(trioxidanylsulfanyloxy)phenyl]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]amino]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: sodium 4-[4-[[(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-(trioxidanylsulfanyloxy)phenyl]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]amino]piperidin-1-yl]-4-oxobutanoate
• PubChem CID: 59998158
• Molecular Formula: C67H90N11NaO23S2
• Molecular Weight: 1504.63 g/mol
• Exact Mass: 1503.56
• IUPAC Name: sodium 4-[4-[[(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-(trioxidanylsulfanyloxy)phenyl]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]amino]piperidin-1-yl]-4-oxobutanoate
• 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)CCNC5CCN(C(=O)CCC(=O)[O-])CC5)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)s2)cc1.[Na+]
• InChI: InChI=1S/C67H91N11O23S2.Na/c1-36-34-78-57(58(36)88)63(93)69-33-43(80)31-46(70-59(89)39-10-12-40(13-11-39)64-74-75-65(102-64)41-14-16-45(17-15-41)98-28-8-6-4-5-7-27-97-3)60(90)71-54(37(2)79)66(94)77-35-44(81)32-47(77)61(91)72-55(50(84)29-38-9-18-48(82)51(30-38)99-103-101-100-96)62(92)73-56(67(78)95)49(83)21-24-68-42-22-25-76(26-23-42)52(85)19-20-53(86)87;/h9-18,30,36-37,42-44,46-47,49-50,54-58,68,79-84,88,96H,4-8,19-29,31-35H2,1-3H3,(H,69,93)(H,70,89)(H,71,90)(H,72,91)(H,73,92)(H,86,87);/q;+1/p-1/t36-,37-,43-,44-,46+,47+,49-,50-,54+,55+,56+,57+,58+;/m1./s1
• InChIKey: CSZQDYDNVJFWOY-OWSBCVSRSA-M
• XLogP: -4.63
• TPSA: 492.36 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 29
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1504.63
LogP ≤ 5	-4.63
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'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 sodium 4-[4-[[(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-(trioxidanylsulfanyloxy)phenyl]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]amino]piperidin-1-yl]-4-oxobutanoate?

The IUPAC name of sodium 4-[4-[[(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-(trioxidanylsulfanyloxy)phenyl]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]amino]piperidin-1-yl]-4-oxobutanoate (CID 59998158) is sodium 4-[4-[[(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-(trioxidanylsulfanyloxy)phenyl]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]amino]piperidin-1-yl]-4-oxobutanoate.

What is the SMILES notation for sodium 4-[4-[[(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-(trioxidanylsulfanyloxy)phenyl]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]amino]piperidin-1-yl]-4-oxobutanoate?

The canonical SMILES for sodium 4-[4-[[(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-(trioxidanylsulfanyloxy)phenyl]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]amino]piperidin-1-yl]-4-oxobutanoate 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)CCNC5CCN(C(=O)CCC(=O)[O-])CC5)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)s2)cc1.[Na+].

What is the InChIKey of sodium 4-[4-[[(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-(trioxidanylsulfanyloxy)phenyl]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]amino]piperidin-1-yl]-4-oxobutanoate?

The InChIKey is CSZQDYDNVJFWOY-OWSBCVSRSA-M. The full InChI is InChI=1S/C67H91N11O23S2.Na/c1-36-34-78-57(58(36)88)63(93)69-33-43(80)31-46(70-59(89)39-10-12-40(13-11-39)64-74-75-65(102-64)41-14-16-45(17-15-41)98-28-8-6-4-5-7-27-97-3)60(90)71-54(37(2)79)66(94)77-35-44(81)32-47(77)61(91)72-55(50(84)29-38-9-18-48(82)51(30-38)99-103-101-100-96)62(92)73-56(67(78)95)49(83)21-24-68-42-22-25-76(26-23-42)52(85)19-20-53(86)87;/h9-18,30,36-37,42-44,46-47,49-50,54-58,68,79-84,88,96H,4-8,19-29,31-35H2,1-3H3,(H,69,93)(H,70,89)(H,71,90)(H,72,91)(H,73,92)(H,86,87);/q;+1/p-1/t36-,37-,43-,44-,46+,47+,49-,50-,54+,55+,56+,57+,58+;/m1./s1.

What are the key properties of sodium 4-[4-[[(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-(trioxidanylsulfanyloxy)phenyl]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]amino]piperidin-1-yl]-4-oxobutanoate?

sodium 4-[4-[[(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-(trioxidanylsulfanyloxy)phenyl]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]amino]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 1504.63 g/mol, XLogP of -4.63, 29 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[4-[[(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-(trioxidanylsulfanyloxy)phenyl]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]amino]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 59998158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).