2-[(3R,6S,7S,8E,22R)-6'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-7-yl]-N,N-dimethylacetamide

C34H42ClN3O7S — CID 166581500

About 2-[(3R,6S,7S,8E,22R)-6'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-7-yl]-N,N-dimethylacetamide

2-[(3R,6S,7S,8E,22R)-6'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-7-yl]-N,N-dimethylacetamide (PubChem CID 166581500) has the molecular formula C34H42ClN3O7S and a molecular weight of 672.24 g/mol. Its IUPAC name is 2-[(3R,6S,7S,8E,22R)-6'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-7-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[(3R,6S,7S,8E,22R)-6'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-7-yl]-N,N-dimethylacetamide
• PubChem CID: 166581500
• Molecular Formula: C34H42ClN3O7S
• Molecular Weight: 672.24 g/mol
• Exact Mass: 671.24
• IUPAC Name: 2-[(3R,6S,7S,8E,22R)-6'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-7-yl]-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)C[C@H]1/C=C/COC(C)(C)C(=O)NS(=O)(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@]1(CO3)OCCc2cc(Cl)ccc21
• InChI: InChI=1S/C34H42ClN3O7S/c1-33(2)32(40)36-46(41,42)26-9-12-30-29(18-26)38(20-34(21-43-30)28-11-8-25(35)16-23(28)13-15-45-34)19-24-7-10-27(24)22(6-5-14-44-33)17-31(39)37(3)4/h5-6,8-9,11-12,16,18,22,24,27H,7,10,13-15,17,19-21H2,1-4H3,(H,36,40)/b6-5+/t22-,24+,27+,34-/m1/s1
• InChIKey: BGJCBOSWWWUKKN-OIFINYHISA-N
• XLogP: 4.30
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.24
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
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-[(3R,6S,7S,8E,22R)-6'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-7-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[(3R,6S,7S,8E,22R)-6'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-7-yl]-N,N-dimethylacetamide (CID 166581500) is 2-[(3R,6S,7S,8E,22R)-6'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-7-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[(3R,6S,7S,8E,22R)-6'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-7-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[(3R,6S,7S,8E,22R)-6'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-7-yl]-N,N-dimethylacetamide is CN(C)C(=O)C[C@H]1/C=C/COC(C)(C)C(=O)NS(=O)(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@]1(CO3)OCCc2cc(Cl)ccc21.

What is the InChIKey of 2-[(3R,6S,7S,8E,22R)-6'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-7-yl]-N,N-dimethylacetamide?

The InChIKey is BGJCBOSWWWUKKN-OIFINYHISA-N. The full InChI is InChI=1S/C34H42ClN3O7S/c1-33(2)32(40)36-46(41,42)26-9-12-30-29(18-26)38(20-34(21-43-30)28-11-8-25(35)16-23(28)13-15-45-34)19-24-7-10-27(24)22(6-5-14-44-33)17-31(39)37(3)4/h5-6,8-9,11-12,16,18,22,24,27H,7,10,13-15,17,19-21H2,1-4H3,(H,36,40)/b6-5+/t22-,24+,27+,34-/m1/s1.

What are the key properties of 2-[(3R,6S,7S,8E,22R)-6'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-7-yl]-N,N-dimethylacetamide?

2-[(3R,6S,7S,8E,22R)-6'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-7-yl]-N,N-dimethylacetamide has a molecular weight of 672.24 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6S,7S,8E,22R)-6'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-3,4-dihydroisochromene]-7-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 166581500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).