(8'E,12'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

C32H39ClN2O4S — CID 137398506

About (8'E,12'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

(8'E,12'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 137398506) has the molecular formula C32H39ClN2O4S and a molecular weight of 583.19 g/mol. Its IUPAC name is (8'E,12'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-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,12'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 137398506
• Molecular Formula: C32H39ClN2O4S
• Molecular Weight: 583.19 g/mol
• Exact Mass: 582.23
• IUPAC Name: (8'E,12'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-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(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)[C@H]1C
• InChI: InChI=1S/C32H39ClN2O4S/c1-20-5-3-7-29(36)26-11-8-24(26)17-35-18-32(14-4-6-22-15-25(33)10-12-27(22)32)19-39-30-13-9-23(16-28(30)35)31(37)34-40(38)21(20)2/h3,7,9-10,12-13,15-16,20-21,24,26,29,36H,4-6,8,11,14,17-19H2,1-2H3,(H,34,37)/b7-3+/t20?,21-,24?,26?,29?,32?,40?/m0/s1
• InChIKey: IJKMUPFIATWJRM-DYFVEEFHSA-N
• XLogP: 5.58
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.19
LogP ≤ 5	5.58
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 (8'E,12'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-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,12'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (CID 137398506) is (8'E,12'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-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,12'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-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,12'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-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(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)[C@H]1C.

What is the InChIKey of (8'E,12'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is IJKMUPFIATWJRM-DYFVEEFHSA-N. The full InChI is InChI=1S/C32H39ClN2O4S/c1-20-5-3-7-29(36)26-11-8-24(26)17-35-18-32(14-4-6-22-15-25(33)10-12-27(22)32)19-39-30-13-9-23(16-28(30)35)31(37)34-40(38)21(20)2/h3,7,9-10,12-13,15-16,20-21,24,26,29,36H,4-6,8,11,14,17-19H2,1-2H3,(H,34,37)/b7-3+/t20?,21-,24?,26?,29?,32?,40?/m0/s1.

What are the key properties of (8'E,12'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

(8'E,12'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-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 583.19 g/mol, XLogP of 5.58, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8'E,12'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-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 137398506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).