(3'R,4S,6'R,7'S,8'Z,11'R)-7-chloro-7'-hydroxy-11'-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

C31H37ClN2O5S — CID 140926745

About (3'R,4S,6'R,7'S,8'Z,11'R)-7-chloro-7'-hydroxy-11'-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

(3'R,4S,6'R,7'S,8'Z,11'R)-7-chloro-7'-hydroxy-11'-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 140926745) has the molecular formula C31H37ClN2O5S and a molecular weight of 585.17 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,11'R)-7-chloro-7'-hydroxy-11'-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: (3'R,4S,6'R,7'S,8'Z,11'R)-7-chloro-7'-hydroxy-11'-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: 140926745
• Molecular Formula: C31H37ClN2O5S
• Molecular Weight: 585.17 g/mol
• Exact Mass: 584.21
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,11'R)-7-chloro-7'-hydroxy-11'-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/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)C1
• InChI: InChI=1S/C31H37ClN2O5S/c1-20-4-2-6-28(35)25-10-7-23(25)16-34-18-31(13-3-5-21-14-24(32)9-11-26(21)31)19-39-29-12-8-22(15-27(29)34)30(36)33-40(37,38)17-20/h2,6,8-9,11-12,14-15,20,23,25,28,35H,3-5,7,10,13,16-19H2,1H3,(H,33,36)/b6-2-/t20-,23+,25-,28+,31+/m1/s1
• InChIKey: JAADYOVRQDMKRU-OOFSNQDQSA-N
• XLogP: 4.86
• 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	4.86
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 (3'R,4S,6'R,7'S,8'Z,11'R)-7-chloro-7'-hydroxy-11'-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 (3'R,4S,6'R,7'S,8'Z,11'R)-7-chloro-7'-hydroxy-11'-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 140926745) is (3'R,4S,6'R,7'S,8'Z,11'R)-7-chloro-7'-hydroxy-11'-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 (3'R,4S,6'R,7'S,8'Z,11'R)-7-chloro-7'-hydroxy-11'-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 (3'R,4S,6'R,7'S,8'Z,11'R)-7-chloro-7'-hydroxy-11'-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/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)C1.

What is the InChIKey of (3'R,4S,6'R,7'S,8'Z,11'R)-7-chloro-7'-hydroxy-11'-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 JAADYOVRQDMKRU-OOFSNQDQSA-N. The full InChI is InChI=1S/C31H37ClN2O5S/c1-20-4-2-6-28(35)25-10-7-23(25)16-34-18-31(13-3-5-21-14-24(32)9-11-26(21)31)19-39-29-12-8-22(15-27(29)34)30(36)33-40(37,38)17-20/h2,6,8-9,11-12,14-15,20,23,25,28,35H,3-5,7,10,13,16-19H2,1H3,(H,33,36)/b6-2-/t20-,23+,25-,28+,31+/m1/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,11'R)-7-chloro-7'-hydroxy-11'-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?

(3'R,4S,6'R,7'S,8'Z,11'R)-7-chloro-7'-hydroxy-11'-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 585.17 g/mol, XLogP of 4.86, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'Z,11'R)-7-chloro-7'-hydroxy-11'-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 140926745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).