methyl (Z)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,12,14-triazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enoate

C44H49N3O8 — CID 71261108

IUPACmethyl (Z)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,12,14-triazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(Nc5nccn51)c1c(c(CC=C(C)C)c5c6c1OC(=O)CC6=CC(C)(CCC=C(C)C)O5)OC432
InChIInChI=1S/C44H49N3O8/c1-22(2)11-10-15-42(8)21-25-19-29(48)52-37-30(25)35(53-42)26(13-12-23(3)4)36-31(37)33-32-34(47-18-17-45-40(47)46-33)27-20-28-41(6,7)55-43(38(27)49,44(28,32)54-36)16-14-24(5)39(50)51-9/h11-12,14,17-18,21,27-28,34H,10,13,15-16,19-20H2,1-9H3,(H,45,46)/b24-14-
InChIKeyKFBABHZDLXHAKZ-OYKKKHCWSA-N
MW747.89 g/mol
LogP7.77
Rot. Bonds8

About methyl (Z)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,12,14-triazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enoate

methyl (Z)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,12,14-triazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enoate (PubChem CID 71261108) has the molecular formula C44H49N3O8 and a molecular weight of 747.89 g/mol. Its IUPAC name is methyl (Z)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,12,14-triazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,12,14-triazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enoate
PubChem CID71261108
Molecular FormulaC44H49N3O8
Molecular Weight747.89 g/mol
Exact Mass747.35
IUPAC Namemethyl (Z)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,12,14-triazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(Nc5nccn51)c1c(c(CC=C(C)C)c5c6c1OC(=O)CC6=CC(C)(CCC=C(C)C)O5)OC432
InChIInChI=1S/C44H49N3O8/c1-22(2)11-10-15-42(8)21-25-19-29(48)52-37-30(25)35(53-42)26(13-12-23(3)4)36-31(37)33-32-34(47-18-17-45-40(47)46-33)27-20-28-41(6,7)55-43(38(27)49,44(28,32)54-36)16-14-24(5)39(50)51-9/h11-12,14,17-18,21,27-28,34H,10,13,15-16,19-20H2,1-9H3,(H,45,46)/b24-14-
InChIKeyKFBABHZDLXHAKZ-OYKKKHCWSA-N
XLogP7.77
TPSA127.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.89
LogP ≤ 57.77
H-Bond Donors ≤ 51
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)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,12,14-triazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,12,14-triazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enoate?
The IUPAC name of methyl (Z)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,12,14-triazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enoate (CID 71261108) is methyl (Z)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,12,14-triazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enoate.
What is the SMILES notation for methyl (Z)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,12,14-triazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enoate?
The canonical SMILES for methyl (Z)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,12,14-triazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(Nc5nccn51)c1c(c(CC=C(C)C)c5c6c1OC(=O)CC6=CC(C)(CCC=C(C)C)O5)OC432.
What is the InChIKey of methyl (Z)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,12,14-triazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enoate?
The InChIKey is KFBABHZDLXHAKZ-OYKKKHCWSA-N. The full InChI is InChI=1S/C44H49N3O8/c1-22(2)11-10-15-42(8)21-25-19-29(48)52-37-30(25)35(53-42)26(13-12-23(3)4)36-31(37)33-32-34(47-18-17-45-40(47)46-33)27-20-28-41(6,7)55-43(38(27)49,44(28,32)54-36)16-14-24(5)39(50)51-9/h11-12,14,17-18,21,27-28,34H,10,13,15-16,19-20H2,1-9H3,(H,45,46)/b24-14-.
What are the key properties of methyl (Z)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,12,14-triazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enoate?
methyl (Z)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,12,14-triazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enoate has a molecular weight of 747.89 g/mol, XLogP of 7.77, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,12,14-triazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enoate is sourced from PubChem (CID 71261108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).