[14-ethoxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl 2-methylbut-2-enoate

C35H42N2O10 — CID 163111936

About [14-ethoxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl 2-methylbut-2-enoate

[14-ethoxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl 2-methylbut-2-enoate (PubChem CID 163111936) has the molecular formula C35H42N2O10 and a molecular weight of 650.73 g/mol. Its IUPAC name is [14-ethoxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [14-ethoxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl 2-methylbut-2-enoate
• PubChem CID: 163111936
• Molecular Formula: C35H42N2O10
• Molecular Weight: 650.73 g/mol
• Exact Mass: 650.28
• IUPAC Name: [14-ethoxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)OCC1C2=C(CC3C4C5=C(C(=O)C(C)=C(OC)C5=O)C(OCC)C(C(CC(C)=O)N13)N4C)C(=O)C(C)=C(OC)C2=O
• InChI: InChI=1S/C35H42N2O10/c1-10-15(3)35(43)47-14-22-23-19(28(39)17(5)32(44-8)30(23)41)13-21-26-24-25(29(40)18(6)33(45-9)31(24)42)34(46-11-2)27(36(26)7)20(37(21)22)12-16(4)38/h10,20-22,26-27,34H,11-14H2,1-9H3
• InChIKey: OLLBAXAKBWEJLN-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 145.82 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.73
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [14-ethoxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl 2-methylbut-2-enoate?

The IUPAC name of [14-ethoxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl 2-methylbut-2-enoate (CID 163111936) is [14-ethoxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl 2-methylbut-2-enoate.

What is the SMILES notation for [14-ethoxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl 2-methylbut-2-enoate?

The canonical SMILES for [14-ethoxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl 2-methylbut-2-enoate is CC=C(C)C(=O)OCC1C2=C(CC3C4C5=C(C(=O)C(C)=C(OC)C5=O)C(OCC)C(C(CC(C)=O)N13)N4C)C(=O)C(C)=C(OC)C2=O.

What is the InChIKey of [14-ethoxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl 2-methylbut-2-enoate?

The InChIKey is OLLBAXAKBWEJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O10/c1-10-15(3)35(43)47-14-22-23-19(28(39)17(5)32(44-8)30(23)41)13-21-26-24-25(29(40)18(6)33(45-9)31(24)42)34(46-11-2)27(36(26)7)20(37(21)22)12-16(4)38/h10,20-22,26-27,34H,11-14H2,1-9H3.

What are the key properties of [14-ethoxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl 2-methylbut-2-enoate?

[14-ethoxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl 2-methylbut-2-enoate has a molecular weight of 650.73 g/mol, XLogP of 2.13, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [14-ethoxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl 2-methylbut-2-enoate is sourced from PubChem (CID 163111936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).