(Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-21-[2-(4-methylpiperazin-1-yl)ethoxy]-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide

C56H68N4O8 — CID 89409363

About (Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-21-[2-(4-methylpiperazin-1-yl)ethoxy]-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide

(Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-21-[2-(4-methylpiperazin-1-yl)ethoxy]-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide (PubChem CID 89409363) has the molecular formula C56H68N4O8 and a molecular weight of 925.18 g/mol. Its IUPAC name is (Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-21-[2-(4-methylpiperazin-1-yl)ethoxy]-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-21-[2-(4-methylpiperazin-1-yl)ethoxy]-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide
• PubChem CID: 89409363
• Molecular Formula: C56H68N4O8
• Molecular Weight: 925.18 g/mol
• Exact Mass: 924.50
• IUPAC Name: (Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-21-[2-(4-methylpiperazin-1-yl)ethoxy]-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide
• SMILES: CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OCCN2CCN(C)CC2)C2=C4C(C5CC6C(C)(C)OC(C/C=C(/C)C(=O)NCCO)(C5=O)C46O3)C3C(=O)c4ccccc4C3=N2)O1
• InChI: InChI=1S/C56H68N4O8/c1-32(2)13-12-20-54(8)21-19-38-48(66-54)37(17-16-33(3)4)50-43(49(38)65-30-28-60-26-24-59(9)25-27-60)46-44-41(42-45(58-46)35-14-10-11-15-36(35)47(42)62)39-31-40-53(6,7)68-55(51(39)63,56(40,44)67-50)22-18-34(5)52(64)57-23-29-61/h10-11,13-16,18-19,21,39-42,61H,12,17,20,22-31H2,1-9H3,(H,57,64)/b34-18-
• InChIKey: RJCVCPGEINQRRW-HQDYHJHZSA-N
• XLogP: 7.72
• TPSA: 139.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.18
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_phenone_B(1)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-21-[2-(4-methylpiperazin-1-yl)ethoxy]-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide?

The IUPAC name of (Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-21-[2-(4-methylpiperazin-1-yl)ethoxy]-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide (CID 89409363) is (Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-21-[2-(4-methylpiperazin-1-yl)ethoxy]-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide.

What is the SMILES notation for (Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-21-[2-(4-methylpiperazin-1-yl)ethoxy]-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide?

The canonical SMILES for (Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-21-[2-(4-methylpiperazin-1-yl)ethoxy]-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide is CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OCCN2CCN(C)CC2)C2=C4C(C5CC6C(C)(C)OC(C/C=C(/C)C(=O)NCCO)(C5=O)C46O3)C3C(=O)c4ccccc4C3=N2)O1.

What is the InChIKey of (Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-21-[2-(4-methylpiperazin-1-yl)ethoxy]-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide?

The InChIKey is RJCVCPGEINQRRW-HQDYHJHZSA-N. The full InChI is InChI=1S/C56H68N4O8/c1-32(2)13-12-20-54(8)21-19-38-48(66-54)37(17-16-33(3)4)50-43(49(38)65-30-28-60-26-24-59(9)25-27-60)46-44-41(42-45(58-46)35-14-10-11-15-36(35)47(42)62)39-31-40-53(6,7)68-55(51(39)63,56(40,44)67-50)22-18-34(5)52(64)57-23-29-61/h10-11,13-16,18-19,21,39-42,61H,12,17,20,22-31H2,1-9H3,(H,57,64)/b34-18-.

What are the key properties of (Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-21-[2-(4-methylpiperazin-1-yl)ethoxy]-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide?

(Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-21-[2-(4-methylpiperazin-1-yl)ethoxy]-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide has a molecular weight of 925.18 g/mol, XLogP of 7.72, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-21-[2-(4-methylpiperazin-1-yl)ethoxy]-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide is sourced from PubChem (CID 89409363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).