(3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-7'-methoxy-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

C34H40ClF3N2O5S — CID 162456092

About (3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-7'-methoxy-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'S)-7-chloro-7'-methoxy-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 162456092) has the molecular formula C34H40ClF3N2O5S and a molecular weight of 681.22 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-7'-methoxy-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'S)-7-chloro-7'-methoxy-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: 162456092
• Molecular Formula: C34H40ClF3N2O5S
• Molecular Weight: 681.22 g/mol
• Exact Mass: 680.23
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-7'-methoxy-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: CO[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/C34H40ClF3N2O5S/c1-21-5-3-7-29(44-2)26-11-8-24(26)18-40-19-33(14-4-6-22-15-25(35)10-12-27(22)33)20-45-30-13-9-23(16-28(30)40)32(41)39-46(42,43)31(21)17-34(36,37)38/h3,7,9-10,12-13,15-16,21,24,26,29,31H,4-6,8,11,14,17-20H2,1-2H3,(H,39,41)/b7-3-/t21-,24-,26+,29-,31-,33-/m0/s1
• InChIKey: CMTKRFTXGGWGNR-PCOFDISOSA-N
• XLogP: 6.83
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.22
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
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'S,12'S)-7-chloro-7'-methoxy-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'S)-7-chloro-7'-methoxy-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 162456092) is (3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-7'-methoxy-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'S)-7-chloro-7'-methoxy-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'S)-7-chloro-7'-methoxy-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 CO[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'S)-7-chloro-7'-methoxy-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 CMTKRFTXGGWGNR-PCOFDISOSA-N. The full InChI is InChI=1S/C34H40ClF3N2O5S/c1-21-5-3-7-29(44-2)26-11-8-24(26)18-40-19-33(14-4-6-22-15-25(35)10-12-27(22)33)20-45-30-13-9-23(16-28(30)40)32(41)39-46(42,43)31(21)17-34(36,37)38/h3,7,9-10,12-13,15-16,21,24,26,29,31H,4-6,8,11,14,17-20H2,1-2H3,(H,39,41)/b7-3-/t21-,24-,26+,29-,31-,33-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-7'-methoxy-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'S)-7-chloro-7'-methoxy-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 681.22 g/mol, XLogP of 6.83, 2 rotatable bonds, 1 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'S,12'S)-7-chloro-7'-methoxy-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 162456092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).