(4S,7'S,8'E,12'S)-7-chloro-11'-cyclopropyl-7'-hydroxy-12'-methyl-13',13'-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]-15'-one

C34H41ClN2O5S — CID 166674418

About (4S,7'S,8'E,12'S)-7-chloro-11'-cyclopropyl-7'-hydroxy-12'-methyl-13',13'-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]-15'-one

(4S,7'S,8'E,12'S)-7-chloro-11'-cyclopropyl-7'-hydroxy-12'-methyl-13',13'-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]-15'-one (PubChem CID 166674418) has the molecular formula C34H41ClN2O5S and a molecular weight of 625.23 g/mol. Its IUPAC name is (4S,7'S,8'E,12'S)-7-chloro-11'-cyclopropyl-7'-hydroxy-12'-methyl-13',13'-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]-15'-one.

Molecular Properties

• Compound Name: (4S,7'S,8'E,12'S)-7-chloro-11'-cyclopropyl-7'-hydroxy-12'-methyl-13',13'-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]-15'-one
• PubChem CID: 166674418
• Molecular Formula: C34H41ClN2O5S
• Molecular Weight: 625.23 g/mol
• Exact Mass: 624.24
• IUPAC Name: (4S,7'S,8'E,12'S)-7-chloro-11'-cyclopropyl-7'-hydroxy-12'-methyl-13',13'-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]-15'-one
• SMILES: C[C@H]1C(C2CC2)C/C=C/[C@H](O)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C34H41ClN2O5S/c1-21-27(22-7-8-22)5-2-6-31(38)28-12-9-25(28)18-37-19-34(15-3-4-23-16-26(35)11-13-29(23)34)20-42-32-14-10-24(17-30(32)37)33(39)36-43(21,40)41/h2,6,10-11,13-14,16-17,21-22,25,27-28,31,38H,3-5,7-9,12,15,18-20H2,1H3,(H,36,39)/b6-2+/t21-,25?,27?,28?,31-,34-/m0/s1
• InChIKey: SDASPWXNNOFPHL-WBZHTOPPSA-N
• XLogP: 5.63
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.23
LogP ≤ 5	5.63
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 (4S,7'S,8'E,12'S)-7-chloro-11'-cyclopropyl-7'-hydroxy-12'-methyl-13',13'-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]-15'-one?

The IUPAC name of (4S,7'S,8'E,12'S)-7-chloro-11'-cyclopropyl-7'-hydroxy-12'-methyl-13',13'-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]-15'-one (CID 166674418) is (4S,7'S,8'E,12'S)-7-chloro-11'-cyclopropyl-7'-hydroxy-12'-methyl-13',13'-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]-15'-one.

What is the SMILES notation for (4S,7'S,8'E,12'S)-7-chloro-11'-cyclopropyl-7'-hydroxy-12'-methyl-13',13'-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]-15'-one?

The canonical SMILES for (4S,7'S,8'E,12'S)-7-chloro-11'-cyclopropyl-7'-hydroxy-12'-methyl-13',13'-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]-15'-one is C[C@H]1C(C2CC2)C/C=C/[C@H](O)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (4S,7'S,8'E,12'S)-7-chloro-11'-cyclopropyl-7'-hydroxy-12'-methyl-13',13'-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]-15'-one?

The InChIKey is SDASPWXNNOFPHL-WBZHTOPPSA-N. The full InChI is InChI=1S/C34H41ClN2O5S/c1-21-27(22-7-8-22)5-2-6-31(38)28-12-9-25(28)18-37-19-34(15-3-4-23-16-26(35)11-13-29(23)34)20-42-32-14-10-24(17-30(32)37)33(39)36-43(21,40)41/h2,6,10-11,13-14,16-17,21-22,25,27-28,31,38H,3-5,7-9,12,15,18-20H2,1H3,(H,36,39)/b6-2+/t21-,25?,27?,28?,31-,34-/m0/s1.

What are the key properties of (4S,7'S,8'E,12'S)-7-chloro-11'-cyclopropyl-7'-hydroxy-12'-methyl-13',13'-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]-15'-one?

(4S,7'S,8'E,12'S)-7-chloro-11'-cyclopropyl-7'-hydroxy-12'-methyl-13',13'-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]-15'-one has a molecular weight of 625.23 g/mol, XLogP of 5.63, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7'S,8'E,12'S)-7-chloro-11'-cyclopropyl-7'-hydroxy-12'-methyl-13',13'-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]-15'-one is sourced from PubChem (CID 166674418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).