[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(4-ethylphenyl)prop-2-enoate

C37H41N3O6 — CID 57329406

About [(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(4-ethylphenyl)prop-2-enoate

[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(4-ethylphenyl)prop-2-enoate (PubChem CID 57329406) has the molecular formula C37H41N3O6 and a molecular weight of 623.75 g/mol. Its IUPAC name is [(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(4-ethylphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(4-ethylphenyl)prop-2-enoate
• PubChem CID: 57329406
• Molecular Formula: C37H41N3O6
• Molecular Weight: 623.75 g/mol
• Exact Mass: 623.30
• IUPAC Name: [(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(4-ethylphenyl)prop-2-enoate
• SMILES: CCc1ccc(/C=C/C(=O)OC[C@H]2c3cc(OC)c(OC)cc3C[C@H]3[C@H]4c5cc(OC)c(OC)cc5C[C@@H]([C@H](C#N)N23)N4C)cc1
• InChI: InChI=1S/C37H41N3O6/c1-7-22-8-10-23(11-9-22)12-13-36(41)46-21-31-26-18-34(44-5)32(42-3)16-24(26)15-29-37-27-19-35(45-6)33(43-4)17-25(27)14-28(39(37)2)30(20-38)40(29)31/h8-13,16-19,28-31,37H,7,14-15,21H2,1-6H3/b13-12+/t28-,29-,30-,31-,37+/m0/s1
• InChIKey: NTHVZKFJQPHLAD-BXGKOTLKSA-N
• XLogP: 5.31
• TPSA: 93.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.75
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(4-ethylphenyl)prop-2-enoate?

The IUPAC name of [(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(4-ethylphenyl)prop-2-enoate (CID 57329406) is [(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(4-ethylphenyl)prop-2-enoate.

What is the SMILES notation for [(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(4-ethylphenyl)prop-2-enoate?

The canonical SMILES for [(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(4-ethylphenyl)prop-2-enoate is CCc1ccc(/C=C/C(=O)OC[C@H]2c3cc(OC)c(OC)cc3C[C@H]3[C@H]4c5cc(OC)c(OC)cc5C[C@@H]([C@H](C#N)N23)N4C)cc1.

What is the InChIKey of [(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(4-ethylphenyl)prop-2-enoate?

The InChIKey is NTHVZKFJQPHLAD-BXGKOTLKSA-N. The full InChI is InChI=1S/C37H41N3O6/c1-7-22-8-10-23(11-9-22)12-13-36(41)46-21-31-26-18-34(44-5)32(42-3)16-24(26)15-29-37-27-19-35(45-6)33(43-4)17-25(27)14-28(39(37)2)30(20-38)40(29)31/h8-13,16-19,28-31,37H,7,14-15,21H2,1-6H3/b13-12+/t28-,29-,30-,31-,37+/m0/s1.

What are the key properties of [(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(4-ethylphenyl)prop-2-enoate?

[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(4-ethylphenyl)prop-2-enoate has a molecular weight of 623.75 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl (E)-3-(4-ethylphenyl)prop-2-enoate is sourced from PubChem (CID 57329406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).