(7S,8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-(4-methoxy-3-pyridinyl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one

C38H46ClN3O5S — CID 142443754

About (7S,8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-(4-methoxy-3-pyridinyl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one

(7S,8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-(4-methoxy-3-pyridinyl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one (PubChem CID 142443754) has the molecular formula C38H46ClN3O5S and a molecular weight of 692.32 g/mol. Its IUPAC name is (7S,8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-(4-methoxy-3-pyridinyl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-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: (7S,8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-(4-methoxy-3-pyridinyl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
• PubChem CID: 142443754
• Molecular Formula: C38H46ClN3O5S
• Molecular Weight: 692.32 g/mol
• Exact Mass: 691.28
• IUPAC Name: (7S,8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-(4-methoxy-3-pyridinyl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-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)CC1CCC1[C@](O)(c1cnccc1OC)/C=C/CC(C)C(C)S(=O)NC3=O
• InChI: InChI=1S/C38H46ClN3O5S/c1-5-7-26-18-30(39)11-12-31(26)29-22-42-21-28-9-13-32(28)38(44,33-20-40-17-15-35(33)46-4)16-6-8-24(2)25(3)48(45)41-37(43)27-10-14-36(47-23-29)34(42)19-27/h6,10-12,14-20,24-25,28-29,32,44H,5,7-9,13,21-23H2,1-4H3,(H,41,43)/b16-6+/t24?,25?,28?,29?,32?,38-,48?/m0/s1
• InChIKey: OAUPAJZAWAIUQD-WGXMLUFWSA-N
• XLogP: 6.97
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.32
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S,8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-(4-methoxy-3-pyridinyl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-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 (7S,8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-(4-methoxy-3-pyridinyl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one (CID 142443754) is (7S,8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-(4-methoxy-3-pyridinyl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-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 (7S,8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-(4-methoxy-3-pyridinyl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-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 (7S,8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-(4-methoxy-3-pyridinyl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-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)CC1CCC1[C@](O)(c1cnccc1OC)/C=C/CC(C)C(C)S(=O)NC3=O.

What is the InChIKey of (7S,8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-(4-methoxy-3-pyridinyl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

The InChIKey is OAUPAJZAWAIUQD-WGXMLUFWSA-N. The full InChI is InChI=1S/C38H46ClN3O5S/c1-5-7-26-18-30(39)11-12-31(26)29-22-42-21-28-9-13-32(28)38(44,33-20-40-17-15-35(33)46-4)16-6-8-24(2)25(3)48(45)41-37(43)27-10-14-36(47-23-29)34(42)19-27/h6,10-12,14-20,24-25,28-29,32,44H,5,7-9,13,21-23H2,1-4H3,(H,41,43)/b16-6+/t24?,25?,28?,29?,32?,38-,48?/m0/s1.

What are the key properties of (7S,8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-(4-methoxy-3-pyridinyl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

(7S,8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-(4-methoxy-3-pyridinyl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-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 692.32 g/mol, XLogP of 6.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-7-(4-methoxy-3-pyridinyl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-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 142443754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).