methyl 4-[12-(2-chloroacetyl)oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-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]-2-methylbut-2-enoate

C46H59ClN2O9 — CID 123746834

About methyl 4-[12-(2-chloroacetyl)oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-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]-2-methylbut-2-enoate

methyl 4-[12-(2-chloroacetyl)oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-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]-2-methylbut-2-enoate (PubChem CID 123746834) has the molecular formula C46H59ClN2O9 and a molecular weight of 819.44 g/mol. Its IUPAC name is methyl 4-[12-(2-chloroacetyl)oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-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]-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: methyl 4-[12-(2-chloroacetyl)oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-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]-2-methylbut-2-enoate
• PubChem CID: 123746834
• Molecular Formula: C46H59ClN2O9
• Molecular Weight: 819.44 g/mol
• Exact Mass: 818.39
• IUPAC Name: methyl 4-[12-(2-chloroacetyl)oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-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]-2-methylbut-2-enoate
• SMILES: COC(=O)C(C)=CCC12OC(C)(C)C3CC(C1=O)C(N1CCN(C)CC1)C1C(=O)c4c(OC(=O)CCl)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5
• InChI: InChI=1S/C46H59ClN2O9/c1-26(2)12-11-17-44(8)18-16-30-38(56-44)29(14-13-27(3)4)40-34(39(30)55-33(50)25-47)37(51)35-36(49-22-20-48(9)21-23-49)31-24-32-43(6,7)58-45(41(31)52,46(32,35)57-40)19-15-28(5)42(53)54-10/h12-13,15-16,18,31-32,35-36H,11,14,17,19-25H2,1-10H3
• InChIKey: HDPDZYSTQOUPNL-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 120.91 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.44
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[12-(2-chloroacetyl)oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-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]-2-methylbut-2-enoate?

The IUPAC name of methyl 4-[12-(2-chloroacetyl)oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-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]-2-methylbut-2-enoate (CID 123746834) is methyl 4-[12-(2-chloroacetyl)oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-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]-2-methylbut-2-enoate.

What is the SMILES notation for methyl 4-[12-(2-chloroacetyl)oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-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]-2-methylbut-2-enoate?

The canonical SMILES for methyl 4-[12-(2-chloroacetyl)oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-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]-2-methylbut-2-enoate is COC(=O)C(C)=CCC12OC(C)(C)C3CC(C1=O)C(N1CCN(C)CC1)C1C(=O)c4c(OC(=O)CCl)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5.

What is the InChIKey of methyl 4-[12-(2-chloroacetyl)oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-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]-2-methylbut-2-enoate?

The InChIKey is HDPDZYSTQOUPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H59ClN2O9/c1-26(2)12-11-17-44(8)18-16-30-38(56-44)29(14-13-27(3)4)40-34(39(30)55-33(50)25-47)37(51)35-36(49-22-20-48(9)21-23-49)31-24-32-43(6,7)58-45(41(31)52,46(32,35)57-40)19-15-28(5)42(53)54-10/h12-13,15-16,18,31-32,35-36H,11,14,17,19-25H2,1-10H3.

What are the key properties of methyl 4-[12-(2-chloroacetyl)oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-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]-2-methylbut-2-enoate?

methyl 4-[12-(2-chloroacetyl)oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-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]-2-methylbut-2-enoate has a molecular weight of 819.44 g/mol, XLogP of 7.07, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[12-(2-chloroacetyl)oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-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]-2-methylbut-2-enoate is sourced from PubChem (CID 123746834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).