(8E)-22-(4-chloro-2-propylphenyl)-12-(cyclobutylmethyl)-7-hydroxy-11-methyl-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one

C36H47ClN2O5S — CID 137398783

About (8E)-22-(4-chloro-2-propylphenyl)-12-(cyclobutylmethyl)-7-hydroxy-11-methyl-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one

(8E)-22-(4-chloro-2-propylphenyl)-12-(cyclobutylmethyl)-7-hydroxy-11-methyl-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one (PubChem CID 137398783) has the molecular formula C36H47ClN2O5S and a molecular weight of 655.30 g/mol. Its IUPAC name is (8E)-22-(4-chloro-2-propylphenyl)-12-(cyclobutylmethyl)-7-hydroxy-11-methyl-13,13-dioxo-20-oxa-13λ6-thia-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)-22-(4-chloro-2-propylphenyl)-12-(cyclobutylmethyl)-7-hydroxy-11-methyl-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
• PubChem CID: 137398783
• Molecular Formula: C36H47ClN2O5S
• Molecular Weight: 655.30 g/mol
• Exact Mass: 654.29
• IUPAC Name: (8E)-22-(4-chloro-2-propylphenyl)-12-(cyclobutylmethyl)-7-hydroxy-11-methyl-13,13-dioxo-20-oxa-13λ6-thia-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(O)/C=C/CC(C)C(CC1CCC1)S(=O)(=O)NC3=O
• InChI: InChI=1S/C36H47ClN2O5S/c1-3-6-25-18-29(37)13-15-30(25)28-21-39-20-27-11-14-31(27)33(40)10-4-7-23(2)35(17-24-8-5-9-24)45(42,43)38-36(41)26-12-16-34(44-22-28)32(39)19-26/h4,10,12-13,15-16,18-19,23-24,27-28,31,33,35,40H,3,5-9,11,14,17,20-22H2,1-2H3,(H,38,41)/b10-4+
• InChIKey: PFKXLTDDPQBQJA-ONNFQVAWSA-N
• XLogP: 6.88
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.30
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8E)-22-(4-chloro-2-propylphenyl)-12-(cyclobutylmethyl)-7-hydroxy-11-methyl-13,13-dioxo-20-oxa-13λ6-thia-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)-22-(4-chloro-2-propylphenyl)-12-(cyclobutylmethyl)-7-hydroxy-11-methyl-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one (CID 137398783) is (8E)-22-(4-chloro-2-propylphenyl)-12-(cyclobutylmethyl)-7-hydroxy-11-methyl-13,13-dioxo-20-oxa-13λ6-thia-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)-22-(4-chloro-2-propylphenyl)-12-(cyclobutylmethyl)-7-hydroxy-11-methyl-13,13-dioxo-20-oxa-13λ6-thia-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)-22-(4-chloro-2-propylphenyl)-12-(cyclobutylmethyl)-7-hydroxy-11-methyl-13,13-dioxo-20-oxa-13λ6-thia-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(O)/C=C/CC(C)C(CC1CCC1)S(=O)(=O)NC3=O.

What is the InChIKey of (8E)-22-(4-chloro-2-propylphenyl)-12-(cyclobutylmethyl)-7-hydroxy-11-methyl-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

The InChIKey is PFKXLTDDPQBQJA-ONNFQVAWSA-N. The full InChI is InChI=1S/C36H47ClN2O5S/c1-3-6-25-18-29(37)13-15-30(25)28-21-39-20-27-11-14-31(27)33(40)10-4-7-23(2)35(17-24-8-5-9-24)45(42,43)38-36(41)26-12-16-34(44-22-28)32(39)19-26/h4,10,12-13,15-16,18-19,23-24,27-28,31,33,35,40H,3,5-9,11,14,17,20-22H2,1-2H3,(H,38,41)/b10-4+.

What are the key properties of (8E)-22-(4-chloro-2-propylphenyl)-12-(cyclobutylmethyl)-7-hydroxy-11-methyl-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

(8E)-22-(4-chloro-2-propylphenyl)-12-(cyclobutylmethyl)-7-hydroxy-11-methyl-13,13-dioxo-20-oxa-13λ6-thia-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 655.30 g/mol, XLogP of 6.88, 5 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)-12-(cyclobutylmethyl)-7-hydroxy-11-methyl-13,13-dioxo-20-oxa-13λ6-thia-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 137398783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).