[(3R,6R,7S,8E,22S)-7'-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-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate

C41H53ClN4O9S — CID 146545450

About [(3R,6R,7S,8E,22S)-7'-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-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate

[(3R,6R,7S,8E,22S)-7'-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-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate (PubChem CID 146545450) has the molecular formula C41H53ClN4O9S and a molecular weight of 813.41 g/mol. Its IUPAC name is [(3R,6R,7S,8E,22S)-7'-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-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3R,6R,7S,8E,22S)-7'-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-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate
• PubChem CID: 146545450
• Molecular Formula: C41H53ClN4O9S
• Molecular Weight: 813.41 g/mol
• Exact Mass: 812.32
• IUPAC Name: [(3R,6R,7S,8E,22S)-7'-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-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate
• SMILES: CN(C(=O)OC(C)(C)C)C1CN(C(=O)O[C@H]2/C=C/COC(C)(C)C(=O)NS(=O)(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]32)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)C1
• InChI: InChI=1S/C41H53ClN4O9S/c1-39(2,3)55-37(48)44(6)29-22-45(23-29)38(49)54-34-10-8-18-53-40(4,5)36(47)43-56(50,51)30-13-16-35-33(20-30)46(21-27-11-14-31(27)34)24-41(25-52-35)17-7-9-26-19-28(42)12-15-32(26)41/h8,10,12-13,15-16,19-20,27,29,31,34H,7,9,11,14,17-18,21-25H2,1-6H3,(H,43,47)/b10-8+/t27-,31+,34-,41-/m0/s1
• InChIKey: GVLNHFOOZYAMDB-UZHHRLSPSA-N
• XLogP: 6.07
• TPSA: 144.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.41
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,6R,7S,8E,22S)-7'-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-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate?

The IUPAC name of [(3R,6R,7S,8E,22S)-7'-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-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate (CID 146545450) is [(3R,6R,7S,8E,22S)-7'-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-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate.

What is the SMILES notation for [(3R,6R,7S,8E,22S)-7'-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-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate?

The canonical SMILES for [(3R,6R,7S,8E,22S)-7'-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-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate is CN(C(=O)OC(C)(C)C)C1CN(C(=O)O[C@H]2/C=C/COC(C)(C)C(=O)NS(=O)(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]32)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)C1.

What is the InChIKey of [(3R,6R,7S,8E,22S)-7'-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-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate?

The InChIKey is GVLNHFOOZYAMDB-UZHHRLSPSA-N. The full InChI is InChI=1S/C41H53ClN4O9S/c1-39(2,3)55-37(48)44(6)29-22-45(23-29)38(49)54-34-10-8-18-53-40(4,5)36(47)43-56(50,51)30-13-16-35-33(20-30)46(21-27-11-14-31(27)34)24-41(25-52-35)17-7-9-26-19-28(42)12-15-32(26)41/h8,10,12-13,15-16,19-20,27,29,31,34H,7,9,11,14,17-18,21-25H2,1-6H3,(H,43,47)/b10-8+/t27-,31+,34-,41-/m0/s1.

What are the key properties of [(3R,6R,7S,8E,22S)-7'-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-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate?

[(3R,6R,7S,8E,22S)-7'-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-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate has a molecular weight of 813.41 g/mol, XLogP of 6.07, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6R,7S,8E,22S)-7'-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-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 146545450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).