methyl (Z)-4-[21-(bromomethoxy)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-32-oxo-3,26,30-trioxa-9,16,18-triazanonacyclo[17.11.1.12,7.01,5.08,31.09,17.010,15.020,29.022,27]dotriaconta-10,12,14,16,20,22(27),23,28-octaen-2-yl]-2-methylbut-2-enoate

C47H54BrN3O7 — CID 135937148

IUPACmethyl (Z)-4-[21-(bromomethoxy)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-32-oxo-3,26,30-trioxa-9,16,18-triazanonacyclo[17.11.1.12,7.01,5.08,31.09,17.010,15.020,29.022,27]dotriaconta-10,12,14,16,20,22(27),23,28-octaen-2-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4C(Nc5nc6ccccc6n51)c1c(OCBr)c5c(c(CC=C(C)C)c1OC432)OC(C)(CCC=C(C)C)C=C5
InChIInChI=1S/C47H54BrN3O7/c1-25(2)13-12-20-45(8)21-19-29-38(56-45)28(17-16-26(3)4)40-34(39(29)55-24-48)36-35-37(51-32-15-11-10-14-31(32)49-43(51)50-36)30-23-33-44(6,7)58-46(41(30)52,47(33,35)57-40)22-18-27(5)42(53)54-9/h10-11,13-16,18-19,21,30,33,35-37H,12,17,20,22-24H2,1-9H3,(H,49,50)/b27-18-
InChIKeyMJHVNFWGDFQCQN-IMRQLAEWSA-N
MW852.87 g/mol
LogP9.92
Rot. Bonds10

About methyl (Z)-4-[21-(bromomethoxy)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-32-oxo-3,26,30-trioxa-9,16,18-triazanonacyclo[17.11.1.12,7.01,5.08,31.09,17.010,15.020,29.022,27]dotriaconta-10,12,14,16,20,22(27),23,28-octaen-2-yl]-2-methylbut-2-enoate

methyl (Z)-4-[21-(bromomethoxy)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-32-oxo-3,26,30-trioxa-9,16,18-triazanonacyclo[17.11.1.12,7.01,5.08,31.09,17.010,15.020,29.022,27]dotriaconta-10,12,14,16,20,22(27),23,28-octaen-2-yl]-2-methylbut-2-enoate (PubChem CID 135937148) has the molecular formula C47H54BrN3O7 and a molecular weight of 852.87 g/mol. Its IUPAC name is methyl (Z)-4-[21-(bromomethoxy)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-32-oxo-3,26,30-trioxa-9,16,18-triazanonacyclo[17.11.1.12,7.01,5.08,31.09,17.010,15.020,29.022,27]dotriaconta-10,12,14,16,20,22(27),23,28-octaen-2-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[21-(bromomethoxy)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-32-oxo-3,26,30-trioxa-9,16,18-triazanonacyclo[17.11.1.12,7.01,5.08,31.09,17.010,15.020,29.022,27]dotriaconta-10,12,14,16,20,22(27),23,28-octaen-2-yl]-2-methylbut-2-enoate
PubChem CID135937148
Molecular FormulaC47H54BrN3O7
Molecular Weight852.87 g/mol
Exact Mass851.31
IUPAC Namemethyl (Z)-4-[21-(bromomethoxy)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-32-oxo-3,26,30-trioxa-9,16,18-triazanonacyclo[17.11.1.12,7.01,5.08,31.09,17.010,15.020,29.022,27]dotriaconta-10,12,14,16,20,22(27),23,28-octaen-2-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4C(Nc5nc6ccccc6n51)c1c(OCBr)c5c(c(CC=C(C)C)c1OC432)OC(C)(CCC=C(C)C)C=C5
InChIInChI=1S/C47H54BrN3O7/c1-25(2)13-12-20-45(8)21-19-29-38(56-45)28(17-16-26(3)4)40-34(39(29)55-24-48)36-35-37(51-32-15-11-10-14-31(32)49-43(51)50-36)30-23-33-44(6,7)58-46(41(30)52,47(33,35)57-40)22-18-27(5)42(53)54-9/h10-11,13-16,18-19,21,30,33,35-37H,12,17,20,22-24H2,1-9H3,(H,49,50)/b27-18-
InChIKeyMJHVNFWGDFQCQN-IMRQLAEWSA-N
XLogP9.92
TPSA110.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.87
LogP ≤ 59.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (Z)-4-[21-(bromomethoxy)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-32-oxo-3,26,30-trioxa-9,16,18-triazanonacyclo[17.11.1.12,7.01,5.08,31.09,17.010,15.020,29.022,27]dotriaconta-10,12,14,16,20,22(27),23,28-octaen-2-yl]-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[21-(bromomethoxy)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-32-oxo-3,26,30-trioxa-9,16,18-triazanonacyclo[17.11.1.12,7.01,5.08,31.09,17.010,15.020,29.022,27]dotriaconta-10,12,14,16,20,22(27),23,28-octaen-2-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[21-(bromomethoxy)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-32-oxo-3,26,30-trioxa-9,16,18-triazanonacyclo[17.11.1.12,7.01,5.08,31.09,17.010,15.020,29.022,27]dotriaconta-10,12,14,16,20,22(27),23,28-octaen-2-yl]-2-methylbut-2-enoate (CID 135937148) is methyl (Z)-4-[21-(bromomethoxy)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-32-oxo-3,26,30-trioxa-9,16,18-triazanonacyclo[17.11.1.12,7.01,5.08,31.09,17.010,15.020,29.022,27]dotriaconta-10,12,14,16,20,22(27),23,28-octaen-2-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[21-(bromomethoxy)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-32-oxo-3,26,30-trioxa-9,16,18-triazanonacyclo[17.11.1.12,7.01,5.08,31.09,17.010,15.020,29.022,27]dotriaconta-10,12,14,16,20,22(27),23,28-octaen-2-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[21-(bromomethoxy)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-32-oxo-3,26,30-trioxa-9,16,18-triazanonacyclo[17.11.1.12,7.01,5.08,31.09,17.010,15.020,29.022,27]dotriaconta-10,12,14,16,20,22(27),23,28-octaen-2-yl]-2-methylbut-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4C(Nc5nc6ccccc6n51)c1c(OCBr)c5c(c(CC=C(C)C)c1OC432)OC(C)(CCC=C(C)C)C=C5.
What is the InChIKey of methyl (Z)-4-[21-(bromomethoxy)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-32-oxo-3,26,30-trioxa-9,16,18-triazanonacyclo[17.11.1.12,7.01,5.08,31.09,17.010,15.020,29.022,27]dotriaconta-10,12,14,16,20,22(27),23,28-octaen-2-yl]-2-methylbut-2-enoate?
The InChIKey is MJHVNFWGDFQCQN-IMRQLAEWSA-N. The full InChI is InChI=1S/C47H54BrN3O7/c1-25(2)13-12-20-45(8)21-19-29-38(56-45)28(17-16-26(3)4)40-34(39(29)55-24-48)36-35-37(51-32-15-11-10-14-31(32)49-43(51)50-36)30-23-33-44(6,7)58-46(41(30)52,47(33,35)57-40)22-18-27(5)42(53)54-9/h10-11,13-16,18-19,21,30,33,35-37H,12,17,20,22-24H2,1-9H3,(H,49,50)/b27-18-.
What are the key properties of methyl (Z)-4-[21-(bromomethoxy)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-32-oxo-3,26,30-trioxa-9,16,18-triazanonacyclo[17.11.1.12,7.01,5.08,31.09,17.010,15.020,29.022,27]dotriaconta-10,12,14,16,20,22(27),23,28-octaen-2-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[21-(bromomethoxy)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-32-oxo-3,26,30-trioxa-9,16,18-triazanonacyclo[17.11.1.12,7.01,5.08,31.09,17.010,15.020,29.022,27]dotriaconta-10,12,14,16,20,22(27),23,28-octaen-2-yl]-2-methylbut-2-enoate has a molecular weight of 852.87 g/mol, XLogP of 9.92, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[21-(bromomethoxy)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-32-oxo-3,26,30-trioxa-9,16,18-triazanonacyclo[17.11.1.12,7.01,5.08,31.09,17.010,15.020,29.022,27]dotriaconta-10,12,14,16,20,22(27),23,28-octaen-2-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 135937148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).