(3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(6,6,6-trifluoro-2-oxohexyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one

C38H47F3N2O5S — CID 159922149

About (3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(6,6,6-trifluoro-2-oxohexyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one

(3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(6,6,6-trifluoro-2-oxohexyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one (PubChem CID 159922149) has the molecular formula C38H47F3N2O5S and a molecular weight of 700.86 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(6,6,6-trifluoro-2-oxohexyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(6,6,6-trifluoro-2-oxohexyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one
• PubChem CID: 159922149
• Molecular Formula: C38H47F3N2O5S
• Molecular Weight: 700.86 g/mol
• Exact Mass: 700.32
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(6,6,6-trifluoro-2-oxohexyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one
• SMILES: CO[C@H]1/C=C/CCC[S@@](=O)(CC(=O)CCCC(F)(F)F)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3
• InChI: InChI=1S/C38H47F3N2O5S/c1-26-11-15-32-27(20-26)8-6-17-37(32)24-43-22-29-12-14-31(29)34(47-2)10-4-3-5-19-49(46,23-30(44)9-7-18-38(39,40)41)42-36(45)28-13-16-35(48-25-37)33(43)21-28/h4,10-11,13,15-16,20-21,29,31,34H,3,5-9,12,14,17-19,22-25H2,1-2H3/b10-4+/t29-,31+,34-,37-,49+/m0/s1
• InChIKey: QYXSBDFAGAGZKI-MLARBDPDSA-N
• XLogP: 7.77
• TPSA: 85.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.86
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
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'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(6,6,6-trifluoro-2-oxohexyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(6,6,6-trifluoro-2-oxohexyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one (CID 159922149) is (3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(6,6,6-trifluoro-2-oxohexyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(6,6,6-trifluoro-2-oxohexyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(6,6,6-trifluoro-2-oxohexyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one is CO[C@H]1/C=C/CCC[S@@](=O)(CC(=O)CCCC(F)(F)F)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(6,6,6-trifluoro-2-oxohexyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

The InChIKey is QYXSBDFAGAGZKI-MLARBDPDSA-N. The full InChI is InChI=1S/C38H47F3N2O5S/c1-26-11-15-32-27(20-26)8-6-17-37(32)24-43-22-29-12-14-31(29)34(47-2)10-4-3-5-19-49(46,23-30(44)9-7-18-38(39,40)41)42-36(45)28-13-16-35(48-25-37)33(43)21-28/h4,10-11,13,15-16,20-21,29,31,34H,3,5-9,12,14,17-19,22-25H2,1-2H3/b10-4+/t29-,31+,34-,37-,49+/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(6,6,6-trifluoro-2-oxohexyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

(3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(6,6,6-trifluoro-2-oxohexyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one has a molecular weight of 700.86 g/mol, XLogP of 7.77, 6 rotatable bonds, 0 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'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(6,6,6-trifluoro-2-oxohexyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one is sourced from PubChem (CID 159922149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).