(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-11'-ethyl-7'-hydroxy-13'-methylidene-13'-oxospiro[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]-15'-one

C33H41ClN2O4S — CID 157169072

About (3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-11'-ethyl-7'-hydroxy-13'-methylidene-13'-oxospiro[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]-15'-one

(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-11'-ethyl-7'-hydroxy-13'-methylidene-13'-oxospiro[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]-15'-one (PubChem CID 157169072) has the molecular formula C33H41ClN2O4S and a molecular weight of 597.22 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-11'-ethyl-7'-hydroxy-13'-methylidene-13'-oxospiro[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]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-11'-ethyl-7'-hydroxy-13'-methylidene-13'-oxospiro[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]-15'-one
• PubChem CID: 157169072
• Molecular Formula: C33H41ClN2O4S
• Molecular Weight: 597.22 g/mol
• Exact Mass: 596.25
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-11'-ethyl-7'-hydroxy-13'-methylidene-13'-oxospiro[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]-15'-one
• SMILES: C=S1(=O)C[C@@H](CC)C/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)N1
• InChI: InChI=1S/C33H41ClN2O4S/c1-3-22-6-4-8-30(37)27-12-9-25(27)18-36-20-33(15-5-7-23-16-26(34)11-13-28(23)33)21-40-31-14-10-24(17-29(31)36)32(38)35-41(2,39)19-22/h4,8,10-11,13-14,16-17,22,25,27,30,37H,2-3,5-7,9,12,15,18-21H2,1H3,(H,35,38,39)/b8-4+/t22-,25-,27+,30-,33-,41?/m0/s1
• InChIKey: OLWQEFGDGJSUCP-LCQFJGEQSA-N
• XLogP: 5.55
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.22
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'S)-7-chloro-11'-ethyl-7'-hydroxy-13'-methylidene-13'-oxospiro[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]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-11'-ethyl-7'-hydroxy-13'-methylidene-13'-oxospiro[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]-15'-one (CID 157169072) is (3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-11'-ethyl-7'-hydroxy-13'-methylidene-13'-oxospiro[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]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-11'-ethyl-7'-hydroxy-13'-methylidene-13'-oxospiro[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]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-11'-ethyl-7'-hydroxy-13'-methylidene-13'-oxospiro[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]-15'-one is C=S1(=O)C[C@@H](CC)C/C=C/[C@H](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'S)-7-chloro-11'-ethyl-7'-hydroxy-13'-methylidene-13'-oxospiro[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]-15'-one?

The InChIKey is OLWQEFGDGJSUCP-LCQFJGEQSA-N. The full InChI is InChI=1S/C33H41ClN2O4S/c1-3-22-6-4-8-30(37)27-12-9-25(27)18-36-20-33(15-5-7-23-16-26(34)11-13-28(23)33)21-40-31-14-10-24(17-29(31)36)32(38)35-41(2,39)19-22/h4,8,10-11,13-14,16-17,22,25,27,30,37H,2-3,5-7,9,12,15,18-21H2,1H3,(H,35,38,39)/b8-4+/t22-,25-,27+,30-,33-,41?/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-11'-ethyl-7'-hydroxy-13'-methylidene-13'-oxospiro[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]-15'-one?

(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-11'-ethyl-7'-hydroxy-13'-methylidene-13'-oxospiro[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]-15'-one has a molecular weight of 597.22 g/mol, XLogP of 5.55, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-11'-ethyl-7'-hydroxy-13'-methylidene-13'-oxospiro[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]-15'-one is sourced from PubChem (CID 157169072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).