[(4E)-cyclooct-4-en-1-yl] 8-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-7-oxooctanoate

C33H39ClN4O3S — CID 157297622

About [(4E)-cyclooct-4-en-1-yl] 8-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-7-oxooctanoate

[(4E)-cyclooct-4-en-1-yl] 8-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-7-oxooctanoate (PubChem CID 157297622) has the molecular formula C33H39ClN4O3S and a molecular weight of 607.22 g/mol. Its IUPAC name is [(4E)-cyclooct-4-en-1-yl] 8-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-7-oxooctanoate.

Molecular Properties

• Compound Name: [(4E)-cyclooct-4-en-1-yl] 8-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-7-oxooctanoate
• PubChem CID: 157297622
• Molecular Formula: C33H39ClN4O3S
• Molecular Weight: 607.22 g/mol
• Exact Mass: 606.24
• IUPAC Name: [(4E)-cyclooct-4-en-1-yl] 8-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-7-oxooctanoate
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)CCCCCC(=O)OC1CC/C=C\CCC1)c1nnc(C)n1-2
• InChI: InChI=1S/C33H39ClN4O3S/c1-21-22(2)42-33-30(21)31(24-16-18-25(34)19-17-24)35-28(32-37-36-23(3)38(32)33)20-26(39)12-8-7-11-15-29(40)41-27-13-9-5-4-6-10-14-27/h4-5,16-19,27-28H,6-15,20H2,1-3H3/b5-4-/t27?,28-/m0/s1
• InChIKey: BBNFOHAEMOFGOP-JCCLHQFVSA-N
• XLogP: 8.14
• TPSA: 86.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.22
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4E)-cyclooct-4-en-1-yl] 8-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-7-oxooctanoate?

The IUPAC name of [(4E)-cyclooct-4-en-1-yl] 8-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-7-oxooctanoate (CID 157297622) is [(4E)-cyclooct-4-en-1-yl] 8-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-7-oxooctanoate.

What is the SMILES notation for [(4E)-cyclooct-4-en-1-yl] 8-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-7-oxooctanoate?

The canonical SMILES for [(4E)-cyclooct-4-en-1-yl] 8-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-7-oxooctanoate is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)CCCCCC(=O)OC1CC/C=C\CCC1)c1nnc(C)n1-2.

What is the InChIKey of [(4E)-cyclooct-4-en-1-yl] 8-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-7-oxooctanoate?

The InChIKey is BBNFOHAEMOFGOP-JCCLHQFVSA-N. The full InChI is InChI=1S/C33H39ClN4O3S/c1-21-22(2)42-33-30(21)31(24-16-18-25(34)19-17-24)35-28(32-37-36-23(3)38(32)33)20-26(39)12-8-7-11-15-29(40)41-27-13-9-5-4-6-10-14-27/h4-5,16-19,27-28H,6-15,20H2,1-3H3/b5-4-/t27?,28-/m0/s1.

What are the key properties of [(4E)-cyclooct-4-en-1-yl] 8-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-7-oxooctanoate?

[(4E)-cyclooct-4-en-1-yl] 8-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-7-oxooctanoate has a molecular weight of 607.22 g/mol, XLogP of 8.14, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E)-cyclooct-4-en-1-yl] 8-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-7-oxooctanoate is sourced from PubChem (CID 157297622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).