methyl (Z)-4-[16-(4-aminoimidazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate

C49H65N5O8 — CID 71261191

IUPACmethyl (Z)-4-[16-(4-aminoimidazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C(n1cnc(N)c1)C1C(=O)c4c(OCCN5CCN(C)CC5)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5
InChIInChI=1S/C49H65N5O8/c1-29(2)12-11-17-47(8)18-16-33-41(60-47)32(14-13-30(3)4)43-37(42(33)59-25-24-53-22-20-52(9)21-23-53)40(55)38-39(54-27-36(50)51-28-54)34-26-35-46(6,7)62-48(44(34)56,49(35,38)61-43)19-15-31(5)45(57)58-10/h12-13,15-16,18,27-28,34-35,38-39H,11,14,17,19-26,50H2,1-10H3/b31-15-
InChIKeyXHIWJMDKKCAYSL-BVMLUPFRSA-N
MW852.09 g/mol
LogP6.96
Rot. Bonds13

About methyl (Z)-4-[16-(4-aminoimidazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate

methyl (Z)-4-[16-(4-aminoimidazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate (PubChem CID 71261191) has the molecular formula C49H65N5O8 and a molecular weight of 852.09 g/mol. Its IUPAC name is methyl (Z)-4-[16-(4-aminoimidazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[16-(4-aminoimidazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate
PubChem CID71261191
Molecular FormulaC49H65N5O8
Molecular Weight852.09 g/mol
Exact Mass851.48
IUPAC Namemethyl (Z)-4-[16-(4-aminoimidazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C(n1cnc(N)c1)C1C(=O)c4c(OCCN5CCN(C)CC5)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5
InChIInChI=1S/C49H65N5O8/c1-29(2)12-11-17-47(8)18-16-33-41(60-47)32(14-13-30(3)4)43-37(42(33)59-25-24-53-22-20-52(9)21-23-53)40(55)38-39(54-27-36(50)51-28-54)34-26-35-46(6,7)62-48(44(34)56,49(35,38)61-43)19-15-31(5)45(57)58-10/h12-13,15-16,18,27-28,34-35,38-39H,11,14,17,19-26,50H2,1-10H3/b31-15-
InChIKeyXHIWJMDKKCAYSL-BVMLUPFRSA-N
XLogP6.96
TPSA147.68 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.09
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-4-[16-(4-aminoimidazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[16-(4-aminoimidazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[16-(4-aminoimidazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate (CID 71261191) is methyl (Z)-4-[16-(4-aminoimidazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[16-(4-aminoimidazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[16-(4-aminoimidazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C(n1cnc(N)c1)C1C(=O)c4c(OCCN5CCN(C)CC5)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5.
What is the InChIKey of methyl (Z)-4-[16-(4-aminoimidazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate?
The InChIKey is XHIWJMDKKCAYSL-BVMLUPFRSA-N. The full InChI is InChI=1S/C49H65N5O8/c1-29(2)12-11-17-47(8)18-16-33-41(60-47)32(14-13-30(3)4)43-37(42(33)59-25-24-53-22-20-52(9)21-23-53)40(55)38-39(54-27-36(50)51-28-54)34-26-35-46(6,7)62-48(44(34)56,49(35,38)61-43)19-15-31(5)45(57)58-10/h12-13,15-16,18,27-28,34-35,38-39H,11,14,17,19-26,50H2,1-10H3/b31-15-.
What are the key properties of methyl (Z)-4-[16-(4-aminoimidazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[16-(4-aminoimidazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate has a molecular weight of 852.09 g/mol, XLogP of 6.96, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[16-(4-aminoimidazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 71261191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).