methyl 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-9,10,12,14-tetrazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,14,16,18(23),19,24-heptaen-2-yl]but-2-enoate

C48H62N6O7 — CID 123414093

About methyl 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-9,10,12,14-tetrazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,14,16,18(23),19,24-heptaen-2-yl]but-2-enoate

methyl 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-9,10,12,14-tetrazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,14,16,18(23),19,24-heptaen-2-yl]but-2-enoate (PubChem CID 123414093) has the molecular formula C48H62N6O7 and a molecular weight of 835.06 g/mol. Its IUPAC name is methyl 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-9,10,12,14-tetrazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,14,16,18(23),19,24-heptaen-2-yl]but-2-enoate.

Molecular Properties

• Compound Name: methyl 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-9,10,12,14-tetrazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,14,16,18(23),19,24-heptaen-2-yl]but-2-enoate
• PubChem CID: 123414093
• Molecular Formula: C48H62N6O7
• Molecular Weight: 835.06 g/mol
• Exact Mass: 834.47
• IUPAC Name: methyl 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-9,10,12,14-tetrazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,14,16,18(23),19,24-heptaen-2-yl]but-2-enoate
• SMILES: COC(=O)C(C)=CCC12OC(C)(C)C3CC(C1=O)C1C4C(=Nc5ncnn51)c1c(OCCN5CCN(C)CC5)c5c(c(CC=C(C)C)c1OC432)OC(C)(CCC=C(C)C)C=C5
• InChI: InChI=1S/C48H62N6O7/c1-28(2)12-11-17-46(8)18-16-32-39(59-46)31(14-13-29(3)4)41-35(40(32)58-25-24-53-22-20-52(9)21-23-53)37-36-38(54-44(51-37)49-27-50-54)33-26-34-45(6,7)61-47(42(33)55,48(34,36)60-41)19-15-30(5)43(56)57-10/h12-13,15-16,18,27,33-34,36,38H,11,14,17,19-26H2,1-10H3
• InChIKey: VWTJNPCYIIQKHP-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 129.84 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.06
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
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 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-9,10,12,14-tetrazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,14,16,18(23),19,24-heptaen-2-yl]but-2-enoate?

The IUPAC name of methyl 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-9,10,12,14-tetrazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,14,16,18(23),19,24-heptaen-2-yl]but-2-enoate (CID 123414093) is methyl 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-9,10,12,14-tetrazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,14,16,18(23),19,24-heptaen-2-yl]but-2-enoate.

What is the SMILES notation for methyl 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-9,10,12,14-tetrazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,14,16,18(23),19,24-heptaen-2-yl]but-2-enoate?

The canonical SMILES for methyl 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-9,10,12,14-tetrazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,14,16,18(23),19,24-heptaen-2-yl]but-2-enoate is COC(=O)C(C)=CCC12OC(C)(C)C3CC(C1=O)C1C4C(=Nc5ncnn51)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 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-9,10,12,14-tetrazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,14,16,18(23),19,24-heptaen-2-yl]but-2-enoate?

The InChIKey is VWTJNPCYIIQKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62N6O7/c1-28(2)12-11-17-46(8)18-16-32-39(59-46)31(14-13-29(3)4)41-35(40(32)58-25-24-53-22-20-52(9)21-23-53)37-36-38(54-44(51-37)49-27-50-54)33-26-34-45(6,7)61-47(42(33)55,48(34,36)60-41)19-15-30(5)43(56)57-10/h12-13,15-16,18,27,33-34,36,38H,11,14,17,19-26H2,1-10H3.

What are the key properties of methyl 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-9,10,12,14-tetrazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,14,16,18(23),19,24-heptaen-2-yl]but-2-enoate?

methyl 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-9,10,12,14-tetrazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,14,16,18(23),19,24-heptaen-2-yl]but-2-enoate has a molecular weight of 835.06 g/mol, XLogP of 7.02, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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-9,10,12,14-tetrazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,14,16,18(23),19,24-heptaen-2-yl]but-2-enoate is sourced from PubChem (CID 123414093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).