(8'E)-6-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[1,2-dihydroindene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

C31H37ClN2O5S — CID 177374563

About (8'E)-6-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[1,2-dihydroindene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

(8'E)-6-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[1,2-dihydroindene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 177374563) has the molecular formula C31H37ClN2O5S and a molecular weight of 585.17 g/mol. Its IUPAC name is (8'E)-6-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[1,2-dihydroindene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: (8'E)-6-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[1,2-dihydroindene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 177374563
• Molecular Formula: C31H37ClN2O5S
• Molecular Weight: 585.17 g/mol
• Exact Mass: 584.21
• IUPAC Name: (8'E)-6-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[1,2-dihydroindene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• SMILES: CC1C/C=C/C(O)C2CCC2CN2CC3(CCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)C1C
• InChI: InChI=1S/C31H37ClN2O5S/c1-19-4-3-5-28(35)25-9-6-23(25)16-34-17-31(13-12-21-14-24(32)8-10-26(21)31)18-39-29-11-7-22(15-27(29)34)30(36)33-40(37,38)20(19)2/h3,5,7-8,10-11,14-15,19-20,23,25,28,35H,4,6,9,12-13,16-18H2,1-2H3,(H,33,36)/b5-3+
• InChIKey: ISJBGABZIRLDNK-HWKANZROSA-N
• XLogP: 4.85
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.17
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8'E)-6-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[1,2-dihydroindene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (8'E)-6-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[1,2-dihydroindene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (CID 177374563) is (8'E)-6-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[1,2-dihydroindene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.

What is the SMILES notation for (8'E)-6-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[1,2-dihydroindene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The canonical SMILES for (8'E)-6-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[1,2-dihydroindene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is CC1C/C=C/C(O)C2CCC2CN2CC3(CCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)C1C.

What is the InChIKey of (8'E)-6-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[1,2-dihydroindene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is ISJBGABZIRLDNK-HWKANZROSA-N. The full InChI is InChI=1S/C31H37ClN2O5S/c1-19-4-3-5-28(35)25-9-6-23(25)16-34-17-31(13-12-21-14-24(32)8-10-26(21)31)18-39-29-11-7-22(15-27(29)34)30(36)33-40(37,38)20(19)2/h3,5,7-8,10-11,14-15,19-20,23,25,28,35H,4,6,9,12-13,16-18H2,1-2H3,(H,33,36)/b5-3+.

What are the key properties of (8'E)-6-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[1,2-dihydroindene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

(8'E)-6-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[1,2-dihydroindene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 585.17 g/mol, XLogP of 4.85, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8'E)-6-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[1,2-dihydroindene-3,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 177374563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).