2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]-N-methyl-N-phenylacetamide

C41H48ClN3O6S — CID 138669159

About 2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]-N-methyl-N-phenylacetamide

2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]-N-methyl-N-phenylacetamide (PubChem CID 138669159) has the molecular formula C41H48ClN3O6S and a molecular weight of 746.37 g/mol. Its IUPAC name is 2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]-N-methyl-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]-N-methyl-N-phenylacetamide
• PubChem CID: 138669159
• Molecular Formula: C41H48ClN3O6S
• Molecular Weight: 746.37 g/mol
• Exact Mass: 745.30
• IUPAC Name: 2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]-N-methyl-N-phenylacetamide
• SMILES: C[C@@H]1[C@@H](C)C/C=C/[C@](O)(CC(=O)N(C)c2ccccc2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C41H48ClN3O6S/c1-27-9-7-20-41(48,23-38(46)44(3)33-11-5-4-6-12-33)35-16-13-31(35)24-45-25-40(19-8-10-29-21-32(42)15-17-34(29)40)26-51-37-18-14-30(22-36(37)45)39(47)43-52(49,50)28(27)2/h4-7,11-12,14-15,17-18,20-22,27-28,31,35,48H,8-10,13,16,19,23-26H2,1-3H3,(H,43,47)/b20-7+/t27-,28+,31-,35+,40-,41-/m0/s1
• InChIKey: ILDZHWUJTYIIFG-GJEZYGMESA-N
• XLogP: 6.67
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.37
LogP ≤ 5	6.67
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 2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]-N-methyl-N-phenylacetamide?

The IUPAC name of 2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]-N-methyl-N-phenylacetamide (CID 138669159) is 2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]-N-methyl-N-phenylacetamide.

What is the SMILES notation for 2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]-N-methyl-N-phenylacetamide?

The canonical SMILES for 2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]-N-methyl-N-phenylacetamide is C[C@@H]1[C@@H](C)C/C=C/[C@](O)(CC(=O)N(C)c2ccccc2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of 2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]-N-methyl-N-phenylacetamide?

The InChIKey is ILDZHWUJTYIIFG-GJEZYGMESA-N. The full InChI is InChI=1S/C41H48ClN3O6S/c1-27-9-7-20-41(48,23-38(46)44(3)33-11-5-4-6-12-33)35-16-13-31(35)24-45-25-40(19-8-10-29-21-32(42)15-17-34(29)40)26-51-37-18-14-30(22-36(37)45)39(47)43-52(49,50)28(27)2/h4-7,11-12,14-15,17-18,20-22,27-28,31,35,48H,8-10,13,16,19,23-26H2,1-3H3,(H,43,47)/b20-7+/t27-,28+,31-,35+,40-,41-/m0/s1.

What are the key properties of 2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]-N-methyl-N-phenylacetamide?

2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]-N-methyl-N-phenylacetamide has a molecular weight of 746.37 g/mol, XLogP of 6.67, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 138669159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).