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

C37H45ClN4O5S — CID 140924883

About (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(2,3-dimethylimidazol-4-yl)-7'-hydroxy-11',12'-dimethyl-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'-(2,3-dimethylimidazol-4-yl)-7'-hydroxy-11',12'-dimethyl-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 140924883) has the molecular formula C37H45ClN4O5S and a molecular weight of 693.31 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(2,3-dimethylimidazol-4-yl)-7'-hydroxy-11',12'-dimethyl-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'-(2,3-dimethylimidazol-4-yl)-7'-hydroxy-11',12'-dimethyl-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: 140924883
• Molecular Formula: C37H45ClN4O5S
• Molecular Weight: 693.31 g/mol
• Exact Mass: 692.28
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(2,3-dimethylimidazol-4-yl)-7'-hydroxy-11',12'-dimethyl-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: Cc1ncc([C@]2(O)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]32)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)n1C
• InChI: InChI=1S/C37H45ClN4O5S/c1-23-7-5-16-37(44,34-19-39-25(3)41(34)4)31-12-9-28(31)20-42-21-36(15-6-8-26-17-29(38)11-13-30(26)36)22-47-33-14-10-27(18-32(33)42)35(43)40-48(45,46)24(23)2/h5,10-11,13-14,16-19,23-24,28,31,44H,6-9,12,15,20-22H2,1-4H3,(H,40,43)/b16-5+/t23-,24+,28-,31+,36-,37-/m0/s1
• InChIKey: WKAJLLYMOIIFGM-QIKUAPIYSA-N
• XLogP: 5.81
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.31
LogP ≤ 5	5.81
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'-(2,3-dimethylimidazol-4-yl)-7'-hydroxy-11',12'-dimethyl-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'-(2,3-dimethylimidazol-4-yl)-7'-hydroxy-11',12'-dimethyl-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 140924883) is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(2,3-dimethylimidazol-4-yl)-7'-hydroxy-11',12'-dimethyl-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'-(2,3-dimethylimidazol-4-yl)-7'-hydroxy-11',12'-dimethyl-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'-(2,3-dimethylimidazol-4-yl)-7'-hydroxy-11',12'-dimethyl-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 Cc1ncc([C@]2(O)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]32)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)n1C.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(2,3-dimethylimidazol-4-yl)-7'-hydroxy-11',12'-dimethyl-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 WKAJLLYMOIIFGM-QIKUAPIYSA-N. The full InChI is InChI=1S/C37H45ClN4O5S/c1-23-7-5-16-37(44,34-19-39-25(3)41(34)4)31-12-9-28(31)20-42-21-36(15-6-8-26-17-29(38)11-13-30(26)36)22-47-33-14-10-27(18-32(33)42)35(43)40-48(45,46)24(23)2/h5,10-11,13-14,16-19,23-24,28,31,44H,6-9,12,15,20-22H2,1-4H3,(H,40,43)/b16-5+/t23-,24+,28-,31+,36-,37-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(2,3-dimethylimidazol-4-yl)-7'-hydroxy-11',12'-dimethyl-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'-(2,3-dimethylimidazol-4-yl)-7'-hydroxy-11',12'-dimethyl-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 693.31 g/mol, XLogP of 5.81, 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'-(2,3-dimethylimidazol-4-yl)-7'-hydroxy-11',12'-dimethyl-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 140924883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).