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

C33H30N2O10 — CID 163037713

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

ethyl (6S,8R,12R)-4,10-bis(4-acetyloxyphenyl)-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 163037713) has the molecular formula C33H30N2O10 and a molecular weight of 614.61 g/mol. Its IUPAC name is ethyl (6S,8R,12R)-4,10-bis(4-acetyloxyphenyl)-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 (6S,8R,12R)-4,10-bis(4-acetyloxyphenyl)-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: 163037713
• Molecular Formula: C33H30N2O10
• Molecular Weight: 614.61 g/mol
• Exact Mass: 614.19
• IUPAC Name: ethyl (6S,8R,12R)-4,10-bis(4-acetyloxyphenyl)-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(OC(C)=O)cc4)C(=O)C3C1(C)[C@@H]1C(=O)N(c3ccc(OC(C)=O)cc3)C(=O)[C@H]21
• InChI: InChI=1S/C33H30N2O10/c1-6-43-32(42)25-15(2)22-23-26(30(40)34(28(23)38)18-7-11-20(12-8-18)44-16(3)36)33(25,5)27-24(22)29(39)35(31(27)41)19-9-13-21(14-10-19)45-17(4)37/h7-14,22-24,26-27H,6H2,1-5H3/t22?,23-,24+,26+,27?,33?/m1/s1
• InChIKey: KZOLWLNXXNOVAL-JGLBTMNYSA-N
• XLogP: 2.98
• TPSA: 153.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.61
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (6S,8R,12R)-4,10-bis(4-acetyloxyphenyl)-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 (6S,8R,12R)-4,10-bis(4-acetyloxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (CID 163037713) is ethyl (6S,8R,12R)-4,10-bis(4-acetyloxyphenyl)-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 (6S,8R,12R)-4,10-bis(4-acetyloxyphenyl)-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 (6S,8R,12R)-4,10-bis(4-acetyloxyphenyl)-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(OC(C)=O)cc4)C(=O)C3C1(C)[C@@H]1C(=O)N(c3ccc(OC(C)=O)cc3)C(=O)[C@H]21.

What is the InChIKey of ethyl (6S,8R,12R)-4,10-bis(4-acetyloxyphenyl)-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 KZOLWLNXXNOVAL-JGLBTMNYSA-N. The full InChI is InChI=1S/C33H30N2O10/c1-6-43-32(42)25-15(2)22-23-26(30(40)34(28(23)38)18-7-11-20(12-8-18)44-16(3)36)33(25,5)27-24(22)29(39)35(31(27)41)19-9-13-21(14-10-19)45-17(4)37/h7-14,22-24,26-27H,6H2,1-5H3/t22?,23-,24+,26+,27?,33?/m1/s1.

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

ethyl (6S,8R,12R)-4,10-bis(4-acetyloxyphenyl)-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 614.61 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S,8R,12R)-4,10-bis(4-acetyloxyphenyl)-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 163037713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).