ethyl (2S,6R,8R,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate

C29H26N2O6 — CID 40624021

About ethyl (2S,6R,8R,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate

ethyl (2S,6R,8R,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (PubChem CID 40624021) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is ethyl (2S,6R,8R,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,6R,8R,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
• PubChem CID: 40624021
• Molecular Formula: C29H26N2O6
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.18
• IUPAC Name: ethyl (2S,6R,8R,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
• SMILES: CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]21
• InChI: InChI=1S/C29H26N2O6/c1-4-37-28(36)21-15(2)18-19-22(26(34)30(24(19)32)16-11-7-5-8-12-16)29(21,3)23-20(18)25(33)31(27(23)35)17-13-9-6-10-14-17/h5-14,18-20,22-23H,4H2,1-3H3/t18?,19-,20-,22-,23-,29?/m1/s1
• InChIKey: MAMIGLHSSPNZDL-YGJMBROUSA-N
• XLogP: 3.13
• TPSA: 101.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,6R,8R,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?

The IUPAC name of ethyl (2S,6R,8R,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (CID 40624021) is ethyl (2S,6R,8R,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate.

What is the SMILES notation for ethyl (2S,6R,8R,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?

The canonical SMILES for ethyl (2S,6R,8R,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate is CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]21.

What is the InChIKey of ethyl (2S,6R,8R,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?

The InChIKey is MAMIGLHSSPNZDL-YGJMBROUSA-N. The full InChI is InChI=1S/C29H26N2O6/c1-4-37-28(36)21-15(2)18-19-22(26(34)30(24(19)32)16-11-7-5-8-12-16)29(21,3)23-20(18)25(33)31(27(23)35)17-13-9-6-10-14-17/h5-14,18-20,22-23H,4H2,1-3H3/t18?,19-,20-,22-,23-,29?/m1/s1.

What are the key properties of ethyl (2S,6R,8R,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?

ethyl (2S,6R,8R,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate has a molecular weight of 498.54 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,6R,8R,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate is sourced from PubChem (CID 40624021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).