(3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-[2-(trifluoromethoxy)ethyl]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

C33H38ClF3N2O6S — CID 162456482

About (3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-[2-(trifluoromethoxy)ethyl]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,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-[2-(trifluoromethoxy)ethyl]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 162456482) has the molecular formula C33H38ClF3N2O6S and a molecular weight of 683.19 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-[2-(trifluoromethoxy)ethyl]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,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-[2-(trifluoromethoxy)ethyl]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: 162456482
• Molecular Formula: C33H38ClF3N2O6S
• Molecular Weight: 683.19 g/mol
• Exact Mass: 682.21
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-[2-(trifluoromethoxy)ethyl]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: O=C1NS(=O)(=O)[C@H](CCOC(F)(F)F)CC/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32
• InChI: InChI=1S/C33H38ClF3N2O6S/c34-24-9-11-27-21(16-24)4-3-14-32(27)19-39-18-23-7-10-26(23)29(40)6-2-1-5-25(13-15-45-33(35,36)37)46(42,43)38-31(41)22-8-12-30(44-20-32)28(39)17-22/h2,6,8-9,11-12,16-17,23,25-26,29,40H,1,3-5,7,10,13-15,18-20H2,(H,38,41)/b6-2-/t23-,25-,26+,29-,32-/m0/s1
• InChIKey: PJQXZOZRYNDRKP-ZBTFNUHMSA-N
• XLogP: 5.90
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.19
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-[2-(trifluoromethoxy)ethyl]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,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-[2-(trifluoromethoxy)ethyl]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 162456482) is (3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-[2-(trifluoromethoxy)ethyl]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,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-[2-(trifluoromethoxy)ethyl]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,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-[2-(trifluoromethoxy)ethyl]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 O=C1NS(=O)(=O)[C@H](CCOC(F)(F)F)CC/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32.

What is the InChIKey of (3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-[2-(trifluoromethoxy)ethyl]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 PJQXZOZRYNDRKP-ZBTFNUHMSA-N. The full InChI is InChI=1S/C33H38ClF3N2O6S/c34-24-9-11-27-21(16-24)4-3-14-32(27)19-39-18-23-7-10-26(23)29(40)6-2-1-5-25(13-15-45-33(35,36)37)46(42,43)38-31(41)22-8-12-30(44-20-32)28(39)17-22/h2,6,8-9,11-12,16-17,23,25-26,29,40H,1,3-5,7,10,13-15,18-20H2,(H,38,41)/b6-2-/t23-,25-,26+,29-,32-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-[2-(trifluoromethoxy)ethyl]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,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-[2-(trifluoromethoxy)ethyl]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 683.19 g/mol, XLogP of 5.90, 3 rotatable bonds, 2 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,12'S)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-[2-(trifluoromethoxy)ethyl]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 162456482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).