[2-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-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-21-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate

C58H68N4O10 — CID 89409357

IUPAC[2-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-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-21-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate
SMILESCC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OC(=O)CCC(=O)N2CCN(C)CC2)C2=C4C(C5CC6C(C)(C)OC(C/C=C(/C)C(=O)NCCO)(C5=O)C46O3)C3C(=O)c4ccccc4C3=N2)O1
InChIInChI=1S/C58H68N4O10/c1-32(2)13-12-22-56(8)23-21-38-50(70-56)37(17-16-33(3)4)52-45(51(38)69-42(65)19-18-41(64)62-28-26-61(9)27-29-62)48-46-43(44-47(60-48)35-14-10-11-15-36(35)49(44)66)39-31-40-55(6,7)72-57(53(39)67,58(40,46)71-52)24-20-34(5)54(68)59-25-30-63/h10-11,13-16,20-21,23,39-40,43-44,63H,12,17-19,22,24-31H2,1-9H3,(H,59,68)/b34-20-
InChIKeyIMCQMHDIYOYNJL-GXBUFBABSA-N
MW981.20 g/mol
LogP7.55
Rot. Bonds14

About [2-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-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-21-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate

[2-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-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-21-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate (PubChem CID 89409357) has the molecular formula C58H68N4O10 and a molecular weight of 981.20 g/mol. Its IUPAC name is [2-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-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-21-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-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-21-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate
PubChem CID89409357
Molecular FormulaC58H68N4O10
Molecular Weight981.20 g/mol
Exact Mass980.49
IUPAC Name[2-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-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-21-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate
SMILESCC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OC(=O)CCC(=O)N2CCN(C)CC2)C2=C4C(C5CC6C(C)(C)OC(C/C=C(/C)C(=O)NCCO)(C5=O)C46O3)C3C(=O)c4ccccc4C3=N2)O1
InChIInChI=1S/C58H68N4O10/c1-32(2)13-12-22-56(8)23-21-38-50(70-56)37(17-16-33(3)4)52-45(51(38)69-42(65)19-18-41(64)62-28-26-61(9)27-29-62)48-46-43(44-47(60-48)35-14-10-11-15-36(35)49(44)66)39-31-40-55(6,7)72-57(53(39)67,58(40,46)71-52)24-20-34(5)54(68)59-25-30-63/h10-11,13-16,20-21,23,39-40,43-44,63H,12,17-19,22,24-31H2,1-9H3,(H,59,68)/b34-20-
InChIKeyIMCQMHDIYOYNJL-GXBUFBABSA-N
XLogP7.55
TPSA173.37 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.20
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-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-21-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-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-21-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate?
The IUPAC name of [2-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-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-21-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate (CID 89409357) is [2-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-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-21-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate.
What is the SMILES notation for [2-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-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-21-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate?
The canonical SMILES for [2-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-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-21-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate is CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OC(=O)CCC(=O)N2CCN(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 [2-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-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-21-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate?
The InChIKey is IMCQMHDIYOYNJL-GXBUFBABSA-N. The full InChI is InChI=1S/C58H68N4O10/c1-32(2)13-12-22-56(8)23-21-38-50(70-56)37(17-16-33(3)4)52-45(51(38)69-42(65)19-18-41(64)62-28-26-61(9)27-29-62)48-46-43(44-47(60-48)35-14-10-11-15-36(35)49(44)66)39-31-40-55(6,7)72-57(53(39)67,58(40,46)71-52)24-20-34(5)54(68)59-25-30-63/h10-11,13-16,20-21,23,39-40,43-44,63H,12,17-19,22,24-31H2,1-9H3,(H,59,68)/b34-20-.
What are the key properties of [2-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-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-21-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate?
[2-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-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-21-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate has a molecular weight of 981.20 g/mol, XLogP of 7.55, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-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-21-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate is sourced from PubChem (CID 89409357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).