methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-(tetrazol-2-yl)-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]but-2-enoate

C43H49N7O6 — CID 71261277

About methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-(tetrazol-2-yl)-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]but-2-enoate

methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-(tetrazol-2-yl)-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]but-2-enoate (PubChem CID 71261277) has the molecular formula C43H49N7O6 and a molecular weight of 759.91 g/mol. Its IUPAC name is methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-(tetrazol-2-yl)-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]but-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-(tetrazol-2-yl)-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]but-2-enoate
• PubChem CID: 71261277
• Molecular Formula: C43H49N7O6
• Molecular Weight: 759.91 g/mol
• Exact Mass: 759.37
• IUPAC Name: methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-(tetrazol-2-yl)-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]but-2-enoate
• SMILES: COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(Nc5nccn51)c1c(c(CC=C(C)C)c5c(c1-n1ncnn1)C=CC(C)(CCC=C(C)C)O5)OC432
• InChI: InChI=1S/C43H49N7O6/c1-23(2)11-10-16-41(8)17-15-26-33(50-46-22-45-48-50)30-32-31-34(49-20-19-44-39(49)47-32)28-21-29-40(6,7)56-42(37(28)51,18-14-25(5)38(52)53-9)43(29,31)55-36(30)27(35(26)54-41)13-12-24(3)4/h11-12,14-15,17,19-20,22,28-29,34H,10,13,16,18,21H2,1-9H3,(H,44,47)/b25-14-
• InChIKey: BFUQKCKEMKBFRH-QFEZKATASA-N
• XLogP: 7.06
• TPSA: 144.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.91
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-(tetrazol-2-yl)-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]but-2-enoate?

The IUPAC name of methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-(tetrazol-2-yl)-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]but-2-enoate (CID 71261277) is methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-(tetrazol-2-yl)-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]but-2-enoate.

What is the SMILES notation for methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-(tetrazol-2-yl)-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]but-2-enoate?

The canonical SMILES for methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-(tetrazol-2-yl)-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-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)c5c(c1-n1ncnn1)C=CC(C)(CCC=C(C)C)O5)OC432.

What is the InChIKey of methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-(tetrazol-2-yl)-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]but-2-enoate?

The InChIKey is BFUQKCKEMKBFRH-QFEZKATASA-N. The full InChI is InChI=1S/C43H49N7O6/c1-23(2)11-10-16-41(8)17-15-26-33(50-46-22-45-48-50)30-32-31-34(49-20-19-44-39(49)47-32)28-21-29-40(6,7)56-42(37(28)51,18-14-25(5)38(52)53-9)43(29,31)55-36(30)27(35(26)54-41)13-12-24(3)4/h11-12,14-15,17,19-20,22,28-29,34H,10,13,16,18,21H2,1-9H3,(H,44,47)/b25-14-.

What are the key properties of methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-(tetrazol-2-yl)-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]but-2-enoate?

methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-(tetrazol-2-yl)-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]but-2-enoate has a molecular weight of 759.91 g/mol, XLogP of 7.06, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-17-(tetrazol-2-yl)-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]but-2-enoate is sourced from PubChem (CID 71261277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).