methyl (Z)-4-[17-amino-18-cyano-7,24,24-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11,21-dioxo-2,6,12,23-tetraoxa-16-azaoctacyclo[13.10.1.15,9.120,25.01,22.03,14.019,26.013,28]octacosa-3(14),4,8,13(28),15(26),17-hexaen-22-yl]-2-methylbut-2-enoate

C44H49N3O8 — CID 71261138

IUPACmethyl (Z)-4-[17-amino-18-cyano-7,24,24-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11,21-dioxo-2,6,12,23-tetraoxa-16-azaoctacyclo[13.10.1.15,9.120,25.01,22.03,14.019,26.013,28]octacosa-3(14),4,8,13(28),15(26),17-hexaen-22-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C(C#N)=C(N)NC4=C1C32Oc1c(CC=C(C)C)c2c3c(c14)OC(=O)CC3=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C44H49N3O8/c1-21(2)11-10-15-42(8)19-24-17-29(48)52-37-30(24)35(53-42)25(13-12-22(3)4)36-32(37)34-33-31(27(20-45)39(46)47-34)26-18-28-41(6,7)55-43(38(26)49,44(28,33)54-36)16-14-23(5)40(50)51-9/h11-12,14,19,26,28,31,47H,10,13,15-18,46H2,1-9H3/b23-14-
InChIKeyVMEUUAVSPUGZAK-UCQKPKSFSA-N
MW747.89 g/mol
LogP6.82
Rot. Bonds8

About methyl (Z)-4-[17-amino-18-cyano-7,24,24-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11,21-dioxo-2,6,12,23-tetraoxa-16-azaoctacyclo[13.10.1.15,9.120,25.01,22.03,14.019,26.013,28]octacosa-3(14),4,8,13(28),15(26),17-hexaen-22-yl]-2-methylbut-2-enoate

methyl (Z)-4-[17-amino-18-cyano-7,24,24-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11,21-dioxo-2,6,12,23-tetraoxa-16-azaoctacyclo[13.10.1.15,9.120,25.01,22.03,14.019,26.013,28]octacosa-3(14),4,8,13(28),15(26),17-hexaen-22-yl]-2-methylbut-2-enoate (PubChem CID 71261138) has the molecular formula C44H49N3O8 and a molecular weight of 747.89 g/mol. Its IUPAC name is methyl (Z)-4-[17-amino-18-cyano-7,24,24-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11,21-dioxo-2,6,12,23-tetraoxa-16-azaoctacyclo[13.10.1.15,9.120,25.01,22.03,14.019,26.013,28]octacosa-3(14),4,8,13(28),15(26),17-hexaen-22-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[17-amino-18-cyano-7,24,24-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11,21-dioxo-2,6,12,23-tetraoxa-16-azaoctacyclo[13.10.1.15,9.120,25.01,22.03,14.019,26.013,28]octacosa-3(14),4,8,13(28),15(26),17-hexaen-22-yl]-2-methylbut-2-enoate
PubChem CID71261138
Molecular FormulaC44H49N3O8
Molecular Weight747.89 g/mol
Exact Mass747.35
IUPAC Namemethyl (Z)-4-[17-amino-18-cyano-7,24,24-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11,21-dioxo-2,6,12,23-tetraoxa-16-azaoctacyclo[13.10.1.15,9.120,25.01,22.03,14.019,26.013,28]octacosa-3(14),4,8,13(28),15(26),17-hexaen-22-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C(C#N)=C(N)NC4=C1C32Oc1c(CC=C(C)C)c2c3c(c14)OC(=O)CC3=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C44H49N3O8/c1-21(2)11-10-15-42(8)19-24-17-29(48)52-37-30(24)35(53-42)25(13-12-22(3)4)36-32(37)34-33-31(27(20-45)39(46)47-34)26-18-28-41(6,7)55-43(38(26)49,44(28,33)54-36)16-14-23(5)40(50)51-9/h11-12,14,19,26,28,31,47H,10,13,15-18,46H2,1-9H3/b23-14-
InChIKeyVMEUUAVSPUGZAK-UCQKPKSFSA-N
XLogP6.82
TPSA159.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.89
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (Z)-4-[17-amino-18-cyano-7,24,24-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11,21-dioxo-2,6,12,23-tetraoxa-16-azaoctacyclo[13.10.1.15,9.120,25.01,22.03,14.019,26.013,28]octacosa-3(14),4,8,13(28),15(26),17-hexaen-22-yl]-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[17-amino-18-cyano-7,24,24-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11,21-dioxo-2,6,12,23-tetraoxa-16-azaoctacyclo[13.10.1.15,9.120,25.01,22.03,14.019,26.013,28]octacosa-3(14),4,8,13(28),15(26),17-hexaen-22-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[17-amino-18-cyano-7,24,24-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11,21-dioxo-2,6,12,23-tetraoxa-16-azaoctacyclo[13.10.1.15,9.120,25.01,22.03,14.019,26.013,28]octacosa-3(14),4,8,13(28),15(26),17-hexaen-22-yl]-2-methylbut-2-enoate (CID 71261138) is methyl (Z)-4-[17-amino-18-cyano-7,24,24-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11,21-dioxo-2,6,12,23-tetraoxa-16-azaoctacyclo[13.10.1.15,9.120,25.01,22.03,14.019,26.013,28]octacosa-3(14),4,8,13(28),15(26),17-hexaen-22-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[17-amino-18-cyano-7,24,24-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11,21-dioxo-2,6,12,23-tetraoxa-16-azaoctacyclo[13.10.1.15,9.120,25.01,22.03,14.019,26.013,28]octacosa-3(14),4,8,13(28),15(26),17-hexaen-22-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[17-amino-18-cyano-7,24,24-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11,21-dioxo-2,6,12,23-tetraoxa-16-azaoctacyclo[13.10.1.15,9.120,25.01,22.03,14.019,26.013,28]octacosa-3(14),4,8,13(28),15(26),17-hexaen-22-yl]-2-methylbut-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C(C#N)=C(N)NC4=C1C32Oc1c(CC=C(C)C)c2c3c(c14)OC(=O)CC3=CC(C)(CCC=C(C)C)O2.
What is the InChIKey of methyl (Z)-4-[17-amino-18-cyano-7,24,24-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11,21-dioxo-2,6,12,23-tetraoxa-16-azaoctacyclo[13.10.1.15,9.120,25.01,22.03,14.019,26.013,28]octacosa-3(14),4,8,13(28),15(26),17-hexaen-22-yl]-2-methylbut-2-enoate?
The InChIKey is VMEUUAVSPUGZAK-UCQKPKSFSA-N. The full InChI is InChI=1S/C44H49N3O8/c1-21(2)11-10-15-42(8)19-24-17-29(48)52-37-30(24)35(53-42)25(13-12-22(3)4)36-32(37)34-33-31(27(20-45)39(46)47-34)26-18-28-41(6,7)55-43(38(26)49,44(28,33)54-36)16-14-23(5)40(50)51-9/h11-12,14,19,26,28,31,47H,10,13,15-18,46H2,1-9H3/b23-14-.
What are the key properties of methyl (Z)-4-[17-amino-18-cyano-7,24,24-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11,21-dioxo-2,6,12,23-tetraoxa-16-azaoctacyclo[13.10.1.15,9.120,25.01,22.03,14.019,26.013,28]octacosa-3(14),4,8,13(28),15(26),17-hexaen-22-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[17-amino-18-cyano-7,24,24-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11,21-dioxo-2,6,12,23-tetraoxa-16-azaoctacyclo[13.10.1.15,9.120,25.01,22.03,14.019,26.013,28]octacosa-3(14),4,8,13(28),15(26),17-hexaen-22-yl]-2-methylbut-2-enoate has a molecular weight of 747.89 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[17-amino-18-cyano-7,24,24-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11,21-dioxo-2,6,12,23-tetraoxa-16-azaoctacyclo[13.10.1.15,9.120,25.01,22.03,14.019,26.013,28]octacosa-3(14),4,8,13(28),15(26),17-hexaen-22-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 71261138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).