(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-(2,2,2-trifluoroethyl)spiro[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

C36H44ClF3N2O6S — CID 162456198

About (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-(2,2,2-trifluoroethyl)spiro[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'S,12'R)-7-chloro-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-(2,2,2-trifluoroethyl)spiro[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 162456198) has the molecular formula C36H44ClF3N2O6S and a molecular weight of 725.27 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-(2,2,2-trifluoroethyl)spiro[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'S,12'R)-7-chloro-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-(2,2,2-trifluoroethyl)spiro[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: 162456198
• Molecular Formula: C36H44ClF3N2O6S
• Molecular Weight: 725.27 g/mol
• Exact Mass: 724.26
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-(2,2,2-trifluoroethyl)spiro[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: COCCO[C@H]1/C=C\C[C@H](C)[C@@H](CC(F)(F)F)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C36H44ClF3N2O6S/c1-23-5-3-7-31(47-16-15-46-2)28-11-8-26(28)20-42-21-35(14-4-6-24-17-27(37)10-12-29(24)35)22-48-32-13-9-25(18-30(32)42)34(43)41-49(44,45)33(23)19-36(38,39)40/h3,7,9-10,12-13,17-18,23,26,28,31,33H,4-6,8,11,14-16,19-22H2,1-2H3,(H,41,43)/b7-3-/t23-,26-,28+,31-,33+,35-/m0/s1
• InChIKey: QFZVSRMCOGCSNH-GDWNISMOSA-N
• XLogP: 6.85
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.27
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'S,12'R)-7-chloro-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-(2,2,2-trifluoroethyl)spiro[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'S,12'R)-7-chloro-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-(2,2,2-trifluoroethyl)spiro[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 162456198) is (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-(2,2,2-trifluoroethyl)spiro[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'S,12'R)-7-chloro-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-(2,2,2-trifluoroethyl)spiro[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'S,12'R)-7-chloro-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-(2,2,2-trifluoroethyl)spiro[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 COCCO[C@H]1/C=C\C[C@H](C)[C@@H](CC(F)(F)F)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-(2,2,2-trifluoroethyl)spiro[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 QFZVSRMCOGCSNH-GDWNISMOSA-N. The full InChI is InChI=1S/C36H44ClF3N2O6S/c1-23-5-3-7-31(47-16-15-46-2)28-11-8-26(28)20-42-21-35(14-4-6-24-17-27(37)10-12-29(24)35)22-48-32-13-9-25(18-30(32)42)34(43)41-49(44,45)33(23)19-36(38,39)40/h3,7,9-10,12-13,17-18,23,26,28,31,33H,4-6,8,11,14-16,19-22H2,1-2H3,(H,41,43)/b7-3-/t23-,26-,28+,31-,33+,35-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-(2,2,2-trifluoroethyl)spiro[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'S,12'R)-7-chloro-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-(2,2,2-trifluoroethyl)spiro[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 725.27 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-(2-methoxyethoxy)-11'-methyl-13',13'-dioxo-12'-(2,2,2-trifluoroethyl)spiro[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 162456198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).