[(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-11'-cyclopropyl-13'-methylidene-13',15'-dioxospiro[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] acetate

C36H43ClN2O5S — CID 162216774

About [(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-11'-cyclopropyl-13'-methylidene-13',15'-dioxospiro[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] acetate

[(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-11'-cyclopropyl-13'-methylidene-13',15'-dioxospiro[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] acetate (PubChem CID 162216774) has the molecular formula C36H43ClN2O5S and a molecular weight of 651.27 g/mol. Its IUPAC name is [(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-11'-cyclopropyl-13'-methylidene-13',15'-dioxospiro[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] acetate.

Molecular Properties

• Compound Name: [(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-11'-cyclopropyl-13'-methylidene-13',15'-dioxospiro[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] acetate
• PubChem CID: 162216774
• Molecular Formula: C36H43ClN2O5S
• Molecular Weight: 651.27 g/mol
• Exact Mass: 650.26
• IUPAC Name: [(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-11'-cyclopropyl-13'-methylidene-13',15'-dioxospiro[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] acetate
• SMILES: C=S1(=O)C[C@@H](C2CC2)C/C=C/[C@H](OC(C)=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)N1
• InChI: InChI=1S/C36H43ClN2O5S/c1-23(40)44-33-7-3-5-28(24-8-9-24)20-45(2,42)38-35(41)26-11-15-34-32(18-26)39(19-27-10-13-30(27)33)21-36(22-43-34)16-4-6-25-17-29(37)12-14-31(25)36/h3,7,11-12,14-15,17-18,24,27-28,30,33H,2,4-6,8-10,13,16,19-22H2,1H3,(H,38,41,42)/b7-3+/t27-,28-,30+,33-,36-,45?/m0/s1
• InChIKey: MYTVJWZLPCOKOH-QGVKIIHASA-N
• XLogP: 6.12
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.27
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-11'-cyclopropyl-13'-methylidene-13',15'-dioxospiro[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] acetate?

The IUPAC name of [(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-11'-cyclopropyl-13'-methylidene-13',15'-dioxospiro[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] acetate (CID 162216774) is [(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-11'-cyclopropyl-13'-methylidene-13',15'-dioxospiro[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] acetate.

What is the SMILES notation for [(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-11'-cyclopropyl-13'-methylidene-13',15'-dioxospiro[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] acetate?

The canonical SMILES for [(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-11'-cyclopropyl-13'-methylidene-13',15'-dioxospiro[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] acetate is C=S1(=O)C[C@@H](C2CC2)C/C=C/[C@H](OC(C)=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)N1.

What is the InChIKey of [(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-11'-cyclopropyl-13'-methylidene-13',15'-dioxospiro[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] acetate?

The InChIKey is MYTVJWZLPCOKOH-QGVKIIHASA-N. The full InChI is InChI=1S/C36H43ClN2O5S/c1-23(40)44-33-7-3-5-28(24-8-9-24)20-45(2,42)38-35(41)26-11-15-34-32(18-26)39(19-27-10-13-30(27)33)21-36(22-43-34)16-4-6-25-17-29(37)12-14-31(25)36/h3,7,11-12,14-15,17-18,24,27-28,30,33H,2,4-6,8-10,13,16,19-22H2,1H3,(H,38,41,42)/b7-3+/t27-,28-,30+,33-,36-,45?/m0/s1.

What are the key properties of [(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-11'-cyclopropyl-13'-methylidene-13',15'-dioxospiro[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] acetate?

[(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-11'-cyclopropyl-13'-methylidene-13',15'-dioxospiro[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] acetate has a molecular weight of 651.27 g/mol, XLogP of 6.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3'R,4S,6'R,7'S,8'E,11'R)-7-chloro-11'-cyclopropyl-13'-methylidene-13',15'-dioxospiro[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] acetate is sourced from PubChem (CID 162216774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).