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

C33H34N2O8 — CID 11871594

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

ethyl (2R,6S,8R,12R)-4,10-bis(4-ethoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (PubChem CID 11871594) has the molecular formula C33H34N2O8 and a molecular weight of 586.64 g/mol. Its IUPAC name is ethyl (2R,6S,8R,12R)-4,10-bis(4-ethoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,6S,8R,12R)-4,10-bis(4-ethoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
• PubChem CID: 11871594
• Molecular Formula: C33H34N2O8
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.23
• IUPAC Name: ethyl (2R,6S,8R,12R)-4,10-bis(4-ethoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-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(c4ccc(OCC)cc4)C(=O)[C@H]3C1(C)[C@@H]1C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21
• InChI: InChI=1S/C33H34N2O8/c1-6-41-20-13-9-18(10-14-20)34-28(36)23-22-17(4)25(32(40)43-8-3)33(5,26(23)30(34)38)27-24(22)29(37)35(31(27)39)19-11-15-21(16-12-19)42-7-2/h9-16,22-24,26-27H,6-8H2,1-5H3/t22?,23-,24+,26-,27-,33?/m0/s1
• InChIKey: MHVMSWYLOIBQDP-QUSKXDSLSA-N
• XLogP: 3.92
• TPSA: 119.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	3.92
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 (2R,6S,8R,12R)-4,10-bis(4-ethoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?

The IUPAC name of ethyl (2R,6S,8R,12R)-4,10-bis(4-ethoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (CID 11871594) is ethyl (2R,6S,8R,12R)-4,10-bis(4-ethoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate.

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

The canonical SMILES for ethyl (2R,6S,8R,12R)-4,10-bis(4-ethoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-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(c4ccc(OCC)cc4)C(=O)[C@H]3C1(C)[C@@H]1C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21.

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

The InChIKey is MHVMSWYLOIBQDP-QUSKXDSLSA-N. The full InChI is InChI=1S/C33H34N2O8/c1-6-41-20-13-9-18(10-14-20)34-28(36)23-22-17(4)25(32(40)43-8-3)33(5,26(23)30(34)38)27-24(22)29(37)35(31(27)39)19-11-15-21(16-12-19)42-7-2/h9-16,22-24,26-27H,6-8H2,1-5H3/t22?,23-,24+,26-,27-,33?/m0/s1.

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

ethyl (2R,6S,8R,12R)-4,10-bis(4-ethoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate has a molecular weight of 586.64 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,6S,8R,12R)-4,10-bis(4-ethoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate is sourced from PubChem (CID 11871594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).