(8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde

C33H41ClN2O5S — CID 142444874

About (8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde

(8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde (PubChem CID 142444874) has the molecular formula C33H41ClN2O5S and a molecular weight of 613.22 g/mol. Its IUPAC name is (8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde.

Molecular Properties

• Compound Name: (8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde
• PubChem CID: 142444874
• Molecular Formula: C33H41ClN2O5S
• Molecular Weight: 613.22 g/mol
• Exact Mass: 612.24
• IUPAC Name: (8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(O)(C=O)/C=C/CC(C)C(C)S(=O)NC3=O
• InChI: InChI=1S/C33H41ClN2O5S/c1-4-6-23-15-27(34)10-11-28(23)26-18-36-17-25-8-12-29(25)33(39,20-37)14-5-7-21(2)22(3)42(40)35-32(38)24-9-13-31(41-19-26)30(36)16-24/h5,9-11,13-16,20-22,25-26,29,39H,4,6-8,12,17-19H2,1-3H3,(H,35,38)/b14-5+
• InChIKey: VIQQMIZZSSKTMU-LHHJGKSTSA-N
• XLogP: 5.61
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.22
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde?

The IUPAC name of (8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde (CID 142444874) is (8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde.

What is the SMILES notation for (8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde?

The canonical SMILES for (8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(O)(C=O)/C=C/CC(C)C(C)S(=O)NC3=O.

What is the InChIKey of (8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde?

The InChIKey is VIQQMIZZSSKTMU-LHHJGKSTSA-N. The full InChI is InChI=1S/C33H41ClN2O5S/c1-4-6-23-15-27(34)10-11-28(23)26-18-36-17-25-8-12-29(25)33(39,20-37)14-5-7-21(2)22(3)42(40)35-32(38)24-9-13-31(41-19-26)30(36)16-24/h5,9-11,13-16,20-22,25-26,29,39H,4,6-8,12,17-19H2,1-3H3,(H,35,38)/b14-5+.

What are the key properties of (8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde?

(8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde has a molecular weight of 613.22 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde is sourced from PubChem (CID 142444874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).