(9'Z)-7-chloro-7'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one

C31H37ClN2O4S — CID 137398754

About (9'Z)-7-chloro-7'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one

(9'Z)-7-chloro-7'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 137398754) has the molecular formula C31H37ClN2O4S and a molecular weight of 569.17 g/mol. Its IUPAC name is (9'Z)-7-chloro-7'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: (9'Z)-7-chloro-7'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 137398754
• Molecular Formula: C31H37ClN2O4S
• Molecular Weight: 569.17 g/mol
• Exact Mass: 568.22
• IUPAC Name: (9'Z)-7-chloro-7'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one
• SMILES: CC1C/C=C\CC(O)C2CCC2CN2CC3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1=O
• InChI: InChI=1S/C31H37ClN2O4S/c1-20-5-2-3-7-28(35)25-11-8-23(25)17-34-18-31(14-4-6-21-15-24(32)10-12-26(21)31)19-38-29-13-9-22(16-27(29)34)30(36)33-39(20)37/h2-3,9-10,12-13,15-16,20,23,25,28,35H,4-8,11,14,17-19H2,1H3,(H,33,36)/b3-2-
• InChIKey: VLCUJCKWCOMOPA-IHWYPQMZSA-N
• XLogP: 5.33
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.17
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9'Z)-7-chloro-7'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (9'Z)-7-chloro-7'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one (CID 137398754) is (9'Z)-7-chloro-7'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one.

What is the SMILES notation for (9'Z)-7-chloro-7'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one?

The canonical SMILES for (9'Z)-7-chloro-7'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one is CC1C/C=C\CC(O)C2CCC2CN2CC3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1=O.

What is the InChIKey of (9'Z)-7-chloro-7'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is VLCUJCKWCOMOPA-IHWYPQMZSA-N. The full InChI is InChI=1S/C31H37ClN2O4S/c1-20-5-2-3-7-28(35)25-11-8-23(25)17-34-18-31(14-4-6-21-15-24(32)10-12-26(21)31)19-38-29-13-9-22(16-27(29)34)30(36)33-39(20)37/h2-3,9-10,12-13,15-16,20,23,25,28,35H,4-8,11,14,17-19H2,1H3,(H,33,36)/b3-2-.

What are the key properties of (9'Z)-7-chloro-7'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one?

(9'Z)-7-chloro-7'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 569.17 g/mol, XLogP of 5.33, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9'Z)-7-chloro-7'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 137398754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).