methyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate

C51H72N4O8 — CID 78056216

About methyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate

methyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate (PubChem CID 78056216) has the molecular formula C51H72N4O8 and a molecular weight of 869.16 g/mol. Its IUPAC name is methyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate.

Molecular Properties

• Compound Name: methyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate
• PubChem CID: 78056216
• Molecular Formula: C51H72N4O8
• Molecular Weight: 869.16 g/mol
• Exact Mass: 868.54
• IUPAC Name: methyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate
• SMILES: COC(=O)C(C)=CCC12OC(C)(C)C3CC(C1=O)C(N1CCN(C)CC1)C1C(=O)c4c(OCCN5CCN(C)CC5)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5
• InChI: InChI=1S/C51H72N4O8/c1-32(2)13-12-18-49(8)19-17-36-43(61-49)35(15-14-33(3)4)45-39(44(36)60-30-29-54-25-21-52(9)22-26-54)42(56)40-41(55-27-23-53(10)24-28-55)37-31-38-48(6,7)63-50(46(37)57,51(38,40)62-45)20-16-34(5)47(58)59-11/h13-14,16-17,19,37-38,40-41H,12,15,18,20-31H2,1-11H3
• InChIKey: CHAAUEFBQSSSLL-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 110.32 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.16
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
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 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate?

The IUPAC name of methyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate (CID 78056216) is methyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate.

What is the SMILES notation for methyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate?

The canonical SMILES for methyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate is COC(=O)C(C)=CCC12OC(C)(C)C3CC(C1=O)C(N1CCN(C)CC1)C1C(=O)c4c(OCCN5CCN(C)CC5)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5.

What is the InChIKey of methyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate?

The InChIKey is CHAAUEFBQSSSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H72N4O8/c1-32(2)13-12-18-49(8)19-17-36-43(61-49)35(15-14-33(3)4)45-39(44(36)60-30-29-54-25-21-52(9)22-26-54)42(56)40-41(55-27-23-53(10)24-28-55)37-31-38-48(6,7)63-50(46(37)57,51(38,40)62-45)20-16-34(5)47(58)59-11/h13-14,16-17,19,37-38,40-41H,12,15,18,20-31H2,1-11H3.

What are the key properties of methyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate?

methyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate has a molecular weight of 869.16 g/mol, XLogP of 6.55, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[2-(4-methylpiperazin-1-yl)ethoxy]-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate is sourced from PubChem (CID 78056216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).