2-[(3'R,4S,6'R,7'S,8'Z,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-chlorophenyl)acetamide

C38H41Cl2N3O6S — CID 162455698

About 2-[(3'R,4S,6'R,7'S,8'Z,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-chlorophenyl)acetamide

2-[(3'R,4S,6'R,7'S,8'Z,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-chlorophenyl)acetamide (PubChem CID 162455698) has the molecular formula C38H41Cl2N3O6S and a molecular weight of 738.73 g/mol. Its IUPAC name is 2-[(3'R,4S,6'R,7'S,8'Z,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-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3'R,4S,6'R,7'S,8'Z,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-chlorophenyl)acetamide
• PubChem CID: 162455698
• Molecular Formula: C38H41Cl2N3O6S
• Molecular Weight: 738.73 g/mol
• Exact Mass: 737.21
• IUPAC Name: 2-[(3'R,4S,6'R,7'S,8'Z,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-chlorophenyl)acetamide
• SMILES: O=C(C[C@H]1CC/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C38H41Cl2N3O6S/c39-27-6-3-7-29(19-27)41-36(45)20-30-8-1-2-9-34(44)31-13-10-26(31)21-43-22-38(16-4-5-24-17-28(40)12-14-32(24)38)23-49-35-15-11-25(18-33(35)43)37(46)42-50(30,47)48/h2-3,6-7,9,11-12,14-15,17-19,26,30-31,34,44H,1,4-5,8,10,13,16,20-23H2,(H,41,45)(H,42,46)/b9-2-/t26-,30+,31+,34-,38-/m0/s1
• InChIKey: VALJKKVBQWFYGM-FITZKPQWSA-N
• XLogP: 6.66
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.73
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
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 2-[(3'R,4S,6'R,7'S,8'Z,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-chlorophenyl)acetamide?

The IUPAC name of 2-[(3'R,4S,6'R,7'S,8'Z,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-chlorophenyl)acetamide (CID 162455698) is 2-[(3'R,4S,6'R,7'S,8'Z,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-chlorophenyl)acetamide.

What is the SMILES notation for 2-[(3'R,4S,6'R,7'S,8'Z,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-chlorophenyl)acetamide?

The canonical SMILES for 2-[(3'R,4S,6'R,7'S,8'Z,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-chlorophenyl)acetamide is O=C(C[C@H]1CC/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O)Nc1cccc(Cl)c1.

What is the InChIKey of 2-[(3'R,4S,6'R,7'S,8'Z,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-chlorophenyl)acetamide?

The InChIKey is VALJKKVBQWFYGM-FITZKPQWSA-N. The full InChI is InChI=1S/C38H41Cl2N3O6S/c39-27-6-3-7-29(19-27)41-36(45)20-30-8-1-2-9-34(44)31-13-10-26(31)21-43-22-38(16-4-5-24-17-28(40)12-14-32(24)38)23-49-35-15-11-25(18-33(35)43)37(46)42-50(30,47)48/h2-3,6-7,9,11-12,14-15,17-19,26,30-31,34,44H,1,4-5,8,10,13,16,20-23H2,(H,41,45)(H,42,46)/b9-2-/t26-,30+,31+,34-,38-/m0/s1.

What are the key properties of 2-[(3'R,4S,6'R,7'S,8'Z,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-chlorophenyl)acetamide?

2-[(3'R,4S,6'R,7'S,8'Z,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-chlorophenyl)acetamide has a molecular weight of 738.73 g/mol, XLogP of 6.66, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3'R,4S,6'R,7'S,8'Z,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-chlorophenyl)acetamide is sourced from PubChem (CID 162455698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).