methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-17-[2-(4-methylpiperazin-1-yl)ethoxy]-28-oxo-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),16,18(23),19,24-heptaen-2-yl]but-2-enoate

C49H63N5O7 — CID 71261120

About methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-17-[2-(4-methylpiperazin-1-yl)ethoxy]-28-oxo-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),16,18(23),19,24-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)-17-[2-(4-methylpiperazin-1-yl)ethoxy]-28-oxo-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),16,18(23),19,24-heptaen-2-yl]but-2-enoate (PubChem CID 71261120) has the molecular formula C49H63N5O7 and a molecular weight of 834.07 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)-17-[2-(4-methylpiperazin-1-yl)ethoxy]-28-oxo-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),16,18(23),19,24-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)-17-[2-(4-methylpiperazin-1-yl)ethoxy]-28-oxo-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),16,18(23),19,24-heptaen-2-yl]but-2-enoate
• PubChem CID: 71261120
• Molecular Formula: C49H63N5O7
• Molecular Weight: 834.07 g/mol
• Exact Mass: 833.47
• IUPAC Name: methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-17-[2-(4-methylpiperazin-1-yl)ethoxy]-28-oxo-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),16,18(23),19,24-heptaen-2-yl]but-2-enoate
• SMILES: COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(Nc5nccn51)c1c(OCCN5CCN(C)CC5)c5c(c(CC=C(C)C)c1OC432)OC(C)(CCC=C(C)C)C=C5
• InChI: InChI=1S/C49H63N5O7/c1-29(2)12-11-17-47(8)18-16-33-40(59-47)32(14-13-30(3)4)42-36(41(33)58-27-26-53-24-22-52(9)23-25-53)38-37-39(54-21-20-50-45(54)51-38)34-28-35-46(6,7)61-48(43(34)55,49(35,37)60-42)19-15-31(5)44(56)57-10/h12-13,15-16,18,20-21,34-35,39H,11,14,17,19,22-28H2,1-10H3,(H,50,51)/b31-15-
• InChIKey: GOEIRVNGHILRJG-BVMLUPFRSA-N
• XLogP: 7.71
• TPSA: 116.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.07
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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)-17-[2-(4-methylpiperazin-1-yl)ethoxy]-28-oxo-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),16,18(23),19,24-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)-17-[2-(4-methylpiperazin-1-yl)ethoxy]-28-oxo-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),16,18(23),19,24-heptaen-2-yl]but-2-enoate (CID 71261120) is methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-17-[2-(4-methylpiperazin-1-yl)ethoxy]-28-oxo-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),16,18(23),19,24-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)-17-[2-(4-methylpiperazin-1-yl)ethoxy]-28-oxo-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),16,18(23),19,24-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)-17-[2-(4-methylpiperazin-1-yl)ethoxy]-28-oxo-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),16,18(23),19,24-heptaen-2-yl]but-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(Nc5nccn51)c1c(OCCN5CCN(C)CC5)c5c(c(CC=C(C)C)c1OC432)OC(C)(CCC=C(C)C)C=C5.

What is the InChIKey of methyl (Z)-2-methyl-4-[4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-17-[2-(4-methylpiperazin-1-yl)ethoxy]-28-oxo-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),16,18(23),19,24-heptaen-2-yl]but-2-enoate?

The InChIKey is GOEIRVNGHILRJG-BVMLUPFRSA-N. The full InChI is InChI=1S/C49H63N5O7/c1-29(2)12-11-17-47(8)18-16-33-40(59-47)32(14-13-30(3)4)42-36(41(33)58-27-26-53-24-22-52(9)23-25-53)38-37-39(54-21-20-50-45(54)51-38)34-28-35-46(6,7)61-48(43(34)55,49(35,37)60-42)19-15-31(5)44(56)57-10/h12-13,15-16,18,20-21,34-35,39H,11,14,17,19,22-28H2,1-10H3,(H,50,51)/b31-15-.

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)-17-[2-(4-methylpiperazin-1-yl)ethoxy]-28-oxo-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),16,18(23),19,24-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)-17-[2-(4-methylpiperazin-1-yl)ethoxy]-28-oxo-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),16,18(23),19,24-heptaen-2-yl]but-2-enoate has a molecular weight of 834.07 g/mol, XLogP of 7.71, 12 rotatable bonds, 1 hydrogen bond donors, and 12 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)-17-[2-(4-methylpiperazin-1-yl)ethoxy]-28-oxo-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),16,18(23),19,24-heptaen-2-yl]but-2-enoate is sourced from PubChem (CID 71261120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).