[(1S,2S,10R,12S,13S,14S)-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 (Z)-2-methylbut-2-enoate

C35H42N2O10 — CID 163111937

About [(1S,2S,10R,12S,13S,14S)-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 (Z)-2-methylbut-2-enoate

[(1S,2S,10R,12S,13S,14S)-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 (Z)-2-methylbut-2-enoate (PubChem CID 163111937) has the molecular formula C35H42N2O10 and a molecular weight of 650.73 g/mol. Its IUPAC name is [(1S,2S,10R,12S,13S,14S)-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 (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1S,2S,10R,12S,13S,14S)-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 (Z)-2-methylbut-2-enoate
• PubChem CID: 163111937
• Molecular Formula: C35H42N2O10
• Molecular Weight: 650.73 g/mol
• Exact Mass: 650.28
• IUPAC Name: [(1S,2S,10R,12S,13S,14S)-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 (Z)-2-methylbut-2-enoate
• SMILES: C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@@H]4C5=C(C(=O)C(C)=C(OC)C5=O)[C@H](OCC)[C@H]([C@H](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/b15-10-/t20-,21-,22-,26+,27-,34-/m0/s1
• InChIKey: OLLBAXAKBWEJLN-RATNFKQPSA-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 [(1S,2S,10R,12S,13S,14S)-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 (Z)-2-methylbut-2-enoate?

The IUPAC name of [(1S,2S,10R,12S,13S,14S)-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 (Z)-2-methylbut-2-enoate (CID 163111937) is [(1S,2S,10R,12S,13S,14S)-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 (Z)-2-methylbut-2-enoate.

What is the SMILES notation for [(1S,2S,10R,12S,13S,14S)-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 (Z)-2-methylbut-2-enoate?

The canonical SMILES for [(1S,2S,10R,12S,13S,14S)-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 (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@@H]4C5=C(C(=O)C(C)=C(OC)C5=O)[C@H](OCC)[C@H]([C@H](CC(C)=O)N13)N4C)C(=O)C(C)=C(OC)C2=O.

What is the InChIKey of [(1S,2S,10R,12S,13S,14S)-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 (Z)-2-methylbut-2-enoate?

The InChIKey is OLLBAXAKBWEJLN-RATNFKQPSA-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/b15-10-/t20-,21-,22-,26+,27-,34-/m0/s1.

What are the key properties of [(1S,2S,10R,12S,13S,14S)-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 (Z)-2-methylbut-2-enoate?

[(1S,2S,10R,12S,13S,14S)-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 (Z)-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 [(1S,2S,10R,12S,13S,14S)-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 (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163111937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).