(8E,11S)-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxido-20-oxa-13-thionia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one

C34H45ClN2O4S — CID 174035166

About (8E,11S)-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxido-20-oxa-13-thionia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one

(8E,11S)-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxido-20-oxa-13-thionia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one (PubChem CID 174035166) has the molecular formula C34H45ClN2O4S and a molecular weight of 613.26 g/mol. Its IUPAC name is (8E,11S)-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxido-20-oxa-13-thionia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one.

Molecular Properties

• Compound Name: (8E,11S)-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxido-20-oxa-13-thionia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
• PubChem CID: 174035166
• Molecular Formula: C34H45ClN2O4S
• Molecular Weight: 613.26 g/mol
• Exact Mass: 612.28
• IUPAC Name: (8E,11S)-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxido-20-oxa-13-thionia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(OCC)/C=C/C[C@H](C)C(C)[S+]([O-])NC3=O
• InChI: InChI=1S/C34H45ClN2O4S/c1-5-8-24-17-28(35)13-15-29(24)27-20-37-19-26-11-14-30(26)32(40-6-2)10-7-9-22(3)23(4)42(39)36-34(38)25-12-16-33(41-21-27)31(37)18-25/h7,10,12-13,15-18,22-23,26-27,30,32H,5-6,8-9,11,14,19-21H2,1-4H3,(H,36,38)/b10-7+/t22-,23?,26?,27?,30?,32?,42?/m0/s1
• InChIKey: WPLWWECCYIQOIW-XSUDGACESA-N
• XLogP: 7.08
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.26
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8E,11S)-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxido-20-oxa-13-thionia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

The IUPAC name of (8E,11S)-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxido-20-oxa-13-thionia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one (CID 174035166) is (8E,11S)-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxido-20-oxa-13-thionia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one.

What is the SMILES notation for (8E,11S)-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxido-20-oxa-13-thionia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

The canonical SMILES for (8E,11S)-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxido-20-oxa-13-thionia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(OCC)/C=C/C[C@H](C)C(C)[S+]([O-])NC3=O.

What is the InChIKey of (8E,11S)-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxido-20-oxa-13-thionia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

The InChIKey is WPLWWECCYIQOIW-XSUDGACESA-N. The full InChI is InChI=1S/C34H45ClN2O4S/c1-5-8-24-17-28(35)13-15-29(24)27-20-37-19-26-11-14-30(26)32(40-6-2)10-7-9-22(3)23(4)42(39)36-34(38)25-12-16-33(41-21-27)31(37)18-25/h7,10,12-13,15-18,22-23,26-27,30,32H,5-6,8-9,11,14,19-21H2,1-4H3,(H,36,38)/b10-7+/t22-,23?,26?,27?,30?,32?,42?/m0/s1.

What are the key properties of (8E,11S)-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxido-20-oxa-13-thionia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

(8E,11S)-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxido-20-oxa-13-thionia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one has a molecular weight of 613.26 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8E,11S)-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxido-20-oxa-13-thionia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one is sourced from PubChem (CID 174035166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).