[(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-(methylamino)azetidine-1-carboxylate

C36H45ClN4O7S — CID 146545010

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-(methylamino)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-(methylamino)azetidine-1-carboxylate (PubChem CID 146545010) has the molecular formula C36H45ClN4O7S and a molecular weight of 713.30 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-(methylamino)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-(methylamino)azetidine-1-carboxylate
• PubChem CID: 146545010
• Molecular Formula: C36H45ClN4O7S
• Molecular Weight: 713.30 g/mol
• Exact Mass: 712.27
• 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-(methylamino)azetidine-1-carboxylate
• SMILES: CNC1CN(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/C36H45ClN4O7S/c1-35(2)33(42)39-49(44,45)27-10-13-32-30(17-27)41(21-36(22-46-32)14-4-6-23-16-25(37)9-12-29(23)36)18-24-8-11-28(24)31(7-5-15-47-35)48-34(43)40-19-26(20-40)38-3/h5,7,9-10,12-13,16-17,24,26,28,31,38H,4,6,8,11,14-15,18-22H2,1-3H3,(H,39,42)/b7-5+/t24-,28+,31-,36-/m0/s1
• InChIKey: UWNCRAICGAPWPM-CFXSNEPOSA-N
• XLogP: 4.42
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.30
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(methylamino)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-(methylamino)azetidine-1-carboxylate (CID 146545010) 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-(methylamino)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-(methylamino)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-(methylamino)azetidine-1-carboxylate is CNC1CN(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-(methylamino)azetidine-1-carboxylate?

The InChIKey is UWNCRAICGAPWPM-CFXSNEPOSA-N. The full InChI is InChI=1S/C36H45ClN4O7S/c1-35(2)33(42)39-49(44,45)27-10-13-32-30(17-27)41(21-36(22-46-32)14-4-6-23-16-25(37)9-12-29(23)36)18-24-8-11-28(24)31(7-5-15-47-35)48-34(43)40-19-26(20-40)38-3/h5,7,9-10,12-13,16-17,24,26,28,31,38H,4,6,8,11,14-15,18-22H2,1-3H3,(H,39,42)/b7-5+/t24-,28+,31-,36-/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-(methylamino)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-(methylamino)azetidine-1-carboxylate has a molecular weight of 713.30 g/mol, XLogP of 4.42, 2 rotatable bonds, 2 hydrogen bond donors, and 9 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-(methylamino)azetidine-1-carboxylate is sourced from PubChem (CID 146545010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).