(4S,8'E)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;N-(2-methoxyethyl)-N-methylacetamide

C38H52ClN3O6S — CID 142444324

About (4S,8'E)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;N-(2-methoxyethyl)-N-methylacetamide

(4S,8'E)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;N-(2-methoxyethyl)-N-methylacetamide (PubChem CID 142444324) has the molecular formula C38H52ClN3O6S and a molecular weight of 714.37 g/mol. Its IUPAC name is (4S,8'E)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;N-(2-methoxyethyl)-N-methylacetamide.

Molecular Properties

• Compound Name: (4S,8'E)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;N-(2-methoxyethyl)-N-methylacetamide
• PubChem CID: 142444324
• Molecular Formula: C38H52ClN3O6S
• Molecular Weight: 714.37 g/mol
• Exact Mass: 713.33
• IUPAC Name: (4S,8'E)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;N-(2-methoxyethyl)-N-methylacetamide
• SMILES: CC1C/C=C/C(O)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)C1C.COCCN(C)C(C)=O
• InChI: InChI=1S/C32H39ClN2O4S.C6H13NO2/c1-20-5-3-7-29(36)26-11-8-24(26)17-35-18-32(14-4-6-22-15-25(33)10-12-27(22)32)19-39-30-13-9-23(16-28(30)35)31(37)34-40(38)21(20)2;1-6(8)7(2)4-5-9-3/h3,7,9-10,12-13,15-16,20-21,24,26,29,36H,4-6,8,11,14,17-19H2,1-2H3,(H,34,37);4-5H2,1-3H3/b7-3+;/t20?,21?,24?,26?,29?,32-,40?;/m0./s1
• InChIKey: BRYQURUGXCZXBV-AOXWDVBYSA-N
• XLogP: 5.69
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.37
LogP ≤ 5	5.69
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 (4S,8'E)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;N-(2-methoxyethyl)-N-methylacetamide?

The IUPAC name of (4S,8'E)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;N-(2-methoxyethyl)-N-methylacetamide (CID 142444324) is (4S,8'E)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;N-(2-methoxyethyl)-N-methylacetamide.

What is the SMILES notation for (4S,8'E)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;N-(2-methoxyethyl)-N-methylacetamide?

The canonical SMILES for (4S,8'E)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;N-(2-methoxyethyl)-N-methylacetamide is CC1C/C=C/C(O)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)C1C.COCCN(C)C(C)=O.

What is the InChIKey of (4S,8'E)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;N-(2-methoxyethyl)-N-methylacetamide?

The InChIKey is BRYQURUGXCZXBV-AOXWDVBYSA-N. The full InChI is InChI=1S/C32H39ClN2O4S.C6H13NO2/c1-20-5-3-7-29(36)26-11-8-24(26)17-35-18-32(14-4-6-22-15-25(33)10-12-27(22)32)19-39-30-13-9-23(16-28(30)35)31(37)34-40(38)21(20)2;1-6(8)7(2)4-5-9-3/h3,7,9-10,12-13,15-16,20-21,24,26,29,36H,4-6,8,11,14,17-19H2,1-2H3,(H,34,37);4-5H2,1-3H3/b7-3+;/t20?,21?,24?,26?,29?,32-,40?;/m0./s1.

What are the key properties of (4S,8'E)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;N-(2-methoxyethyl)-N-methylacetamide?

(4S,8'E)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;N-(2-methoxyethyl)-N-methylacetamide has a molecular weight of 714.37 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,8'E)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;N-(2-methoxyethyl)-N-methylacetamide is sourced from PubChem (CID 142444324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).