methyl (1R,9R,12E,17R)-12-ethylidene-17-triethylsilyloxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-triene-8-carboxylate

C26H38N2O3Si — CID 134839222

About methyl (1R,9R,12E,17R)-12-ethylidene-17-triethylsilyloxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-triene-8-carboxylate

methyl (1R,9R,12E,17R)-12-ethylidene-17-triethylsilyloxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-triene-8-carboxylate (PubChem CID 134839222) has the molecular formula C26H38N2O3Si and a molecular weight of 454.69 g/mol. Its IUPAC name is methyl (1R,9R,12E,17R)-12-ethylidene-17-triethylsilyloxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-triene-8-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,9R,12E,17R)-12-ethylidene-17-triethylsilyloxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-triene-8-carboxylate
• PubChem CID: 134839222
• Molecular Formula: C26H38N2O3Si
• Molecular Weight: 454.69 g/mol
• Exact Mass: 454.27
• IUPAC Name: methyl (1R,9R,12E,17R)-12-ethylidene-17-triethylsilyloxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-triene-8-carboxylate
• SMILES: C/C=C1/CN2CC[C@@]34c5ccccc5N(C(=O)OC)[C@@]23CC1C[C@H]4O[Si](CC)(CC)CC
• InChI: InChI=1S/C26H38N2O3Si/c1-6-19-18-27-15-14-25-21-12-10-11-13-22(21)28(24(29)30-5)26(25,27)17-20(19)16-23(25)31-32(7-2,8-3)9-4/h6,10-13,20,23H,7-9,14-18H2,1-5H3/b19-6-/t20?,23-,25+,26-/m1/s1
• InChIKey: WVTLCPROMVFPQN-QRUKKMFVSA-N
• XLogP: 5.67
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.69
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,12E,17R)-12-ethylidene-17-triethylsilyloxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-triene-8-carboxylate?

The IUPAC name of methyl (1R,9R,12E,17R)-12-ethylidene-17-triethylsilyloxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-triene-8-carboxylate (CID 134839222) is methyl (1R,9R,12E,17R)-12-ethylidene-17-triethylsilyloxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-triene-8-carboxylate.

What is the SMILES notation for methyl (1R,9R,12E,17R)-12-ethylidene-17-triethylsilyloxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-triene-8-carboxylate?

The canonical SMILES for methyl (1R,9R,12E,17R)-12-ethylidene-17-triethylsilyloxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-triene-8-carboxylate is C/C=C1/CN2CC[C@@]34c5ccccc5N(C(=O)OC)[C@@]23CC1C[C@H]4O[Si](CC)(CC)CC.

What is the InChIKey of methyl (1R,9R,12E,17R)-12-ethylidene-17-triethylsilyloxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-triene-8-carboxylate?

The InChIKey is WVTLCPROMVFPQN-QRUKKMFVSA-N. The full InChI is InChI=1S/C26H38N2O3Si/c1-6-19-18-27-15-14-25-21-12-10-11-13-22(21)28(24(29)30-5)26(25,27)17-20(19)16-23(25)31-32(7-2,8-3)9-4/h6,10-13,20,23H,7-9,14-18H2,1-5H3/b19-6-/t20?,23-,25+,26-/m1/s1.

What are the key properties of methyl (1R,9R,12E,17R)-12-ethylidene-17-triethylsilyloxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-triene-8-carboxylate?

methyl (1R,9R,12E,17R)-12-ethylidene-17-triethylsilyloxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-triene-8-carboxylate has a molecular weight of 454.69 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9R,12E,17R)-12-ethylidene-17-triethylsilyloxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-triene-8-carboxylate is sourced from PubChem (CID 134839222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).