(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylimidazol-2-yl)-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

C36H43ClN4O5S — CID 140924740

About (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylimidazol-2-yl)-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'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylimidazol-2-yl)-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 140924740) has the molecular formula C36H43ClN4O5S and a molecular weight of 679.28 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylimidazol-2-yl)-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'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylimidazol-2-yl)-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: 140924740
• Molecular Formula: C36H43ClN4O5S
• Molecular Weight: 679.28 g/mol
• Exact Mass: 678.26
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylimidazol-2-yl)-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]1[C@@H](C)C/C=C/[C@@](O)(c2nccn2C)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C36H43ClN4O5S/c1-23-6-4-15-36(43,34-38-16-17-40(34)3)30-11-8-27(30)20-41-21-35(14-5-7-25-18-28(37)10-12-29(25)35)22-46-32-13-9-26(19-31(32)41)33(42)39-47(44,45)24(23)2/h4,9-10,12-13,15-19,23-24,27,30,43H,5-8,11,14,20-22H2,1-3H3,(H,39,42)/b15-4+/t23-,24+,27-,30+,35-,36-/m0/s1
• InChIKey: VQADAXAHQZHSCG-SBVQZGGOSA-N
• XLogP: 5.50
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.28
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylimidazol-2-yl)-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'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylimidazol-2-yl)-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 140924740) is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylimidazol-2-yl)-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'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylimidazol-2-yl)-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'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylimidazol-2-yl)-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]1[C@@H](C)C/C=C/[C@@](O)(c2nccn2C)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylimidazol-2-yl)-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 VQADAXAHQZHSCG-SBVQZGGOSA-N. The full InChI is InChI=1S/C36H43ClN4O5S/c1-23-6-4-15-36(43,34-38-16-17-40(34)3)30-11-8-27(30)20-41-21-35(14-5-7-25-18-28(37)10-12-29(25)35)22-46-32-13-9-26(19-31(32)41)33(42)39-47(44,45)24(23)2/h4,9-10,12-13,15-19,23-24,27,30,43H,5-8,11,14,20-22H2,1-3H3,(H,39,42)/b15-4+/t23-,24+,27-,30+,35-,36-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylimidazol-2-yl)-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'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylimidazol-2-yl)-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 679.28 g/mol, XLogP of 5.50, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(1-methylimidazol-2-yl)-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 140924740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).