sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-[5-[4-[4-(4-chlorophenyl)-4-methoxypiperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide

C62H73ClN11NaO21S2 — CID 20655437

About sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-[5-[4-[4-(4-chlorophenyl)-4-methoxypiperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide

sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-[5-[4-[4-(4-chlorophenyl)-4-methoxypiperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 20655437) has the molecular formula C62H73ClN11NaO21S2 and a molecular weight of 1430.90 g/mol. Its IUPAC name is sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-[5-[4-[4-(4-chlorophenyl)-4-methoxypiperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-[5-[4-[4-(4-chlorophenyl)-4-methoxypiperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 20655437
• Molecular Formula: C62H73ClN11NaO21S2
• Molecular Weight: 1430.90 g/mol
• Exact Mass: 1429.40
• IUPAC Name: sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-[5-[4-[4-(4-chlorophenyl)-4-methoxypiperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: COC1(c2ccc(Cl)cc2)CCN(c2ccc(-c3nnc(-c4ccc(C(=O)NC5CC(O)CNC(=O)C6C(O)C(C)CN6C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c6ccc(O)c(OSOO[O-])c6)NC(=O)C6CC(O)CN6C(=O)C(C(C)O)NC5=O)cc4)s3)cc2)CC1.[Na+]
• InChI: InChI=1S/C62H74ClN11O21S2.Na/c1-29-27-74-49(50(29)81)57(88)65-26-38(76)23-40(66-53(84)31-4-6-32(7-5-31)58-70-71-59(96-58)33-8-15-37(16-9-33)72-20-18-62(92-3,19-21-72)35-11-13-36(63)14-12-35)54(85)67-46(30(2)75)60(89)73-28-39(77)24-41(73)55(86)69-48(56(87)68-47(61(74)90)43(79)25-45(64)80)52(83)51(82)34-10-17-42(78)44(22-34)93-97-95-94-91;/h4-17,22,29-30,38-41,43,46-52,75-79,81-83,91H,18-21,23-28H2,1-3H3,(H2,64,80)(H,65,88)(H,66,84)(H,67,85)(H,68,87)(H,69,86);/q;+1/p-1
• InChIKey: LSZDKQJSTWAVDM-UHFFFAOYSA-M
• XLogP: -5.14
• TPSA: 480.05 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1430.90
LogP ≤ 5	-5.14
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

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 N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-[5-[4-[4-(4-chlorophenyl)-4-methoxypiperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-[5-[4-[4-(4-chlorophenyl)-4-methoxypiperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 20655437) is sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-[5-[4-[4-(4-chlorophenyl)-4-methoxypiperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-[5-[4-[4-(4-chlorophenyl)-4-methoxypiperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-[5-[4-[4-(4-chlorophenyl)-4-methoxypiperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide is COC1(c2ccc(Cl)cc2)CCN(c2ccc(-c3nnc(-c4ccc(C(=O)NC5CC(O)CNC(=O)C6C(O)C(C)CN6C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c6ccc(O)c(OSOO[O-])c6)NC(=O)C6CC(O)CN6C(=O)C(C(C)O)NC5=O)cc4)s3)cc2)CC1.[Na+].

What is the InChIKey of sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-[5-[4-[4-(4-chlorophenyl)-4-methoxypiperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is LSZDKQJSTWAVDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C62H74ClN11O21S2.Na/c1-29-27-74-49(50(29)81)57(88)65-26-38(76)23-40(66-53(84)31-4-6-32(7-5-31)58-70-71-59(96-58)33-8-15-37(16-9-33)72-20-18-62(92-3,19-21-72)35-11-13-36(63)14-12-35)54(85)67-46(30(2)75)60(89)73-28-39(77)24-41(73)55(86)69-48(56(87)68-47(61(74)90)43(79)25-45(64)80)52(83)51(82)34-10-17-42(78)44(22-34)93-97-95-94-91;/h4-17,22,29-30,38-41,43,46-52,75-79,81-83,91H,18-21,23-28H2,1-3H3,(H2,64,80)(H,65,88)(H,66,84)(H,67,85)(H,68,87)(H,69,86);/q;+1/p-1.

What are the key properties of sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-[5-[4-[4-(4-chlorophenyl)-4-methoxypiperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-[5-[4-[4-(4-chlorophenyl)-4-methoxypiperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 1430.90 g/mol, XLogP of -5.14, 18 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-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-[5-[4-[4-(4-chlorophenyl)-4-methoxypiperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 20655437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).