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

C35H38N2O8 — CID 162809093

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

ethyl (6R,8S,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-bis(2-propoxyphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (PubChem CID 162809093) has the molecular formula C35H38N2O8 and a molecular weight of 614.70 g/mol. Its IUPAC name is ethyl (6R,8S,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-bis(2-propoxyphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R,8S,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-bis(2-propoxyphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
• PubChem CID: 162809093
• Molecular Formula: C35H38N2O8
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.26
• IUPAC Name: ethyl (6R,8S,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-bis(2-propoxyphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
• SMILES: CCCOc1ccccc1N1C(=O)C2[C@H](C1=O)C1C(C)=C(C(=O)OCC)C2(C)[C@H]2C(=O)N(c3ccccc3OCCC)C(=O)[C@@H]12
• InChI: InChI=1S/C35H38N2O8/c1-6-17-44-22-15-11-9-13-20(22)36-30(38)25-24-19(4)27(34(42)43-8-3)35(5,28(25)32(36)40)29-26(24)31(39)37(33(29)41)21-14-10-12-16-23(21)45-18-7-2/h9-16,24-26,28-29H,6-8,17-18H2,1-5H3/t24?,25-,26+,28+,29?,35?/m0/s1
• InChIKey: KOQDRQBIGYHNHJ-FHHNBATNSA-N
• XLogP: 4.70
• TPSA: 119.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (6R,8S,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-bis(2-propoxyphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (CID 162809093) is ethyl (6R,8S,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-bis(2-propoxyphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate.

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

The canonical SMILES for ethyl (6R,8S,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-bis(2-propoxyphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate is CCCOc1ccccc1N1C(=O)C2[C@H](C1=O)C1C(C)=C(C(=O)OCC)C2(C)[C@H]2C(=O)N(c3ccccc3OCCC)C(=O)[C@@H]12.

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

The InChIKey is KOQDRQBIGYHNHJ-FHHNBATNSA-N. The full InChI is InChI=1S/C35H38N2O8/c1-6-17-44-22-15-11-9-13-20(22)36-30(38)25-24-19(4)27(34(42)43-8-3)35(5,28(25)32(36)40)29-26(24)31(39)37(33(29)41)21-14-10-12-16-23(21)45-18-7-2/h9-16,24-26,28-29H,6-8,17-18H2,1-5H3/t24?,25-,26+,28+,29?,35?/m0/s1.

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

ethyl (6R,8S,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-bis(2-propoxyphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate has a molecular weight of 614.70 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R,8S,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-bis(2-propoxyphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate is sourced from PubChem (CID 162809093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).