2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-methoxyphenyl)acetamide

C39H44ClN3O7S — CID 158442800

About 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-methoxyphenyl)acetamide

2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 158442800) has the molecular formula C39H44ClN3O7S and a molecular weight of 734.32 g/mol. Its IUPAC name is 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 158442800
• Molecular Formula: C39H44ClN3O7S
• Molecular Weight: 734.32 g/mol
• Exact Mass: 733.26
• IUPAC Name: 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(NC(=O)C[C@H]2CC/C=C/[C@H](O)[C@@H]3CC[C@H]3CN3C[C@@]4(CCCc5cc(Cl)ccc54)COc4ccc(cc43)C(=O)NS2(=O)=O)c1
• InChI: InChI=1S/C39H44ClN3O7S/c1-49-30-8-4-7-29(20-30)41-37(45)21-31-9-2-3-10-35(44)32-14-11-27(32)22-43-23-39(17-5-6-25-18-28(40)13-15-33(25)39)24-50-36-16-12-26(19-34(36)43)38(46)42-51(31,47)48/h3-4,7-8,10,12-13,15-16,18-20,27,31-32,35,44H,2,5-6,9,11,14,17,21-24H2,1H3,(H,41,45)(H,42,46)/b10-3+/t27-,31+,32+,35-,39-/m0/s1
• InChIKey: XWTNHUFYWUOWMW-OAKJINNNSA-N
• XLogP: 6.02
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.32
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-methoxyphenyl)acetamide?

The IUPAC name of 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-methoxyphenyl)acetamide (CID 158442800) is 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-methoxyphenyl)acetamide?

The canonical SMILES for 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)C[C@H]2CC/C=C/[C@H](O)[C@@H]3CC[C@H]3CN3C[C@@]4(CCCc5cc(Cl)ccc54)COc4ccc(cc43)C(=O)NS2(=O)=O)c1.

What is the InChIKey of 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-methoxyphenyl)acetamide?

The InChIKey is XWTNHUFYWUOWMW-OAKJINNNSA-N. The full InChI is InChI=1S/C39H44ClN3O7S/c1-49-30-8-4-7-29(20-30)41-37(45)21-31-9-2-3-10-35(44)32-14-11-27(32)22-43-23-39(17-5-6-25-18-28(40)13-15-33(25)39)24-50-36-16-12-26(19-34(36)43)38(46)42-51(31,47)48/h3-4,7-8,10,12-13,15-16,18-20,27,31-32,35,44H,2,5-6,9,11,14,17,21-24H2,1H3,(H,41,45)(H,42,46)/b10-3+/t27-,31+,32+,35-,39-/m0/s1.

What are the key properties of 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-methoxyphenyl)acetamide?

2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 734.32 g/mol, XLogP of 6.02, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-12'-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 158442800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).