2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-yl]oxyethyl-triethylazanium;2,2,2-trifluoroacetate

C42H57ClF3N3O7S — CID 162455916

About 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-yl]oxyethyl-triethylazanium;2,2,2-trifluoroacetate

2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-yl]oxyethyl-triethylazanium;2,2,2-trifluoroacetate (PubChem CID 162455916) has the molecular formula C42H57ClF3N3O7S and a molecular weight of 840.45 g/mol. Its IUPAC name is 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-yl]oxyethyl-triethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-yl]oxyethyl-triethylazanium;2,2,2-trifluoroacetate
• PubChem CID: 162455916
• Molecular Formula: C42H57ClF3N3O7S
• Molecular Weight: 840.45 g/mol
• Exact Mass: 839.36
• IUPAC Name: 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-yl]oxyethyl-triethylazanium;2,2,2-trifluoroacetate
• SMILES: CC[N+](CC)(CC)CCO[C@H]1/C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C40H56ClN3O5S.C2HF3O2/c1-6-44(7-2,8-3)21-22-48-37-13-9-11-28(4)29(5)50(46,47)42-39(45)31-15-19-38-36(24-31)43(25-32-14-17-34(32)37)26-40(27-49-38)20-10-12-30-23-33(41)16-18-35(30)40;3-2(4,5)1(6)7/h9,13,15-16,18-19,23-24,28-29,32,34,37H,6-8,10-12,14,17,20-22,25-27H2,1-5H3;(H,6,7)/b13-9-;/t28-,29+,32-,34+,37-,40-;/m0./s1
• InChIKey: PWTMAWCGFZYSRB-QSRRUQNOSA-N
• XLogP: 6.44
• TPSA: 125.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.45
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-yl]oxyethyl-triethylazanium;2,2,2-trifluoroacetate?

The IUPAC name of 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-yl]oxyethyl-triethylazanium;2,2,2-trifluoroacetate (CID 162455916) is 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-yl]oxyethyl-triethylazanium;2,2,2-trifluoroacetate.

What is the SMILES notation for 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-yl]oxyethyl-triethylazanium;2,2,2-trifluoroacetate?

The canonical SMILES for 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-yl]oxyethyl-triethylazanium;2,2,2-trifluoroacetate is CC[N+](CC)(CC)CCO[C@H]1/C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-yl]oxyethyl-triethylazanium;2,2,2-trifluoroacetate?

The InChIKey is PWTMAWCGFZYSRB-QSRRUQNOSA-N. The full InChI is InChI=1S/C40H56ClN3O5S.C2HF3O2/c1-6-44(7-2,8-3)21-22-48-37-13-9-11-28(4)29(5)50(46,47)42-39(45)31-15-19-38-36(24-31)43(25-32-14-17-34(32)37)26-40(27-49-38)20-10-12-30-23-33(41)16-18-35(30)40;3-2(4,5)1(6)7/h9,13,15-16,18-19,23-24,28-29,32,34,37H,6-8,10-12,14,17,20-22,25-27H2,1-5H3;(H,6,7)/b13-9-;/t28-,29+,32-,34+,37-,40-;/m0./s1.

What are the key properties of 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-yl]oxyethyl-triethylazanium;2,2,2-trifluoroacetate?

2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-yl]oxyethyl-triethylazanium;2,2,2-trifluoroacetate has a molecular weight of 840.45 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-yl]oxyethyl-triethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 162455916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).