(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethoxy]-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

C38H45ClF3N3O7S — CID 162455587

About (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethoxy]-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'Z,11'S,12'R)-7-chloro-7'-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethoxy]-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 162455587) has the molecular formula C38H45ClF3N3O7S and a molecular weight of 780.31 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethoxy]-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'Z,11'S,12'R)-7-chloro-7'-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethoxy]-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: 162455587
• Molecular Formula: C38H45ClF3N3O7S
• Molecular Weight: 780.31 g/mol
• Exact Mass: 779.26
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethoxy]-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: C[C@@H]1[C@@H](C)C/C=C\[C@H](OCC(=O)N2CC(O)(C(F)(F)F)C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C38H45ClF3N3O7S/c1-23-5-3-7-32(51-18-34(46)45-20-37(48,21-45)38(40,41)42)29-11-8-27(29)17-44-19-36(14-4-6-25-15-28(39)10-12-30(25)36)22-52-33-13-9-26(16-31(33)44)35(47)43-53(49,50)24(23)2/h3,7,9-10,12-13,15-16,23-24,27,29,32,48H,4-6,8,11,14,17-22H2,1-2H3,(H,43,47)/b7-3-/t23-,24+,27-,29+,32-,36-/m0/s1
• InChIKey: GZIODGTZTXVXMU-AGZRBESESA-N
• XLogP: 5.40
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.31
LogP ≤ 5	5.40
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'Z,11'S,12'R)-7-chloro-7'-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethoxy]-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'Z,11'S,12'R)-7-chloro-7'-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethoxy]-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 162455587) is (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethoxy]-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'Z,11'S,12'R)-7-chloro-7'-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethoxy]-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'Z,11'S,12'R)-7-chloro-7'-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethoxy]-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 C[C@@H]1[C@@H](C)C/C=C\[C@H](OCC(=O)N2CC(O)(C(F)(F)F)C2)[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'Z,11'S,12'R)-7-chloro-7'-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethoxy]-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 GZIODGTZTXVXMU-AGZRBESESA-N. The full InChI is InChI=1S/C38H45ClF3N3O7S/c1-23-5-3-7-32(51-18-34(46)45-20-37(48,21-45)38(40,41)42)29-11-8-27(29)17-44-19-36(14-4-6-25-15-28(39)10-12-30(25)36)22-52-33-13-9-26(16-31(33)44)35(47)43-53(49,50)24(23)2/h3,7,9-10,12-13,15-16,23-24,27,29,32,48H,4-6,8,11,14,17-22H2,1-2H3,(H,43,47)/b7-3-/t23-,24+,27-,29+,32-,36-/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-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethoxy]-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'Z,11'S,12'R)-7-chloro-7'-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethoxy]-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 780.31 g/mol, XLogP of 5.40, 3 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'Z,11'S,12'R)-7-chloro-7'-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethoxy]-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 162455587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).