[(Z)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-amino-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C36H48F3N3O8 — CID 134538256

About [(Z)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-amino-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[(Z)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-amino-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 134538256) has the molecular formula C36H48F3N3O8 and a molecular weight of 707.79 g/mol. Its IUPAC name is [(Z)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-amino-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

• Compound Name: [(Z)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-amino-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• PubChem CID: 134538256
• Molecular Formula: C36H48F3N3O8
• Molecular Weight: 707.79 g/mol
• Exact Mass: 707.34
• IUPAC Name: [(Z)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-amino-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• SMILES: CC(=O)OC(C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(=O)NCc3ccc(N)c(C(F)(F)F)c3)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C
• InChI: InChI=1S/C36H48F3N3O8/c1-20(6-11-30-21(2)14-29(23(4)49-30)42-32(44)13-8-22(3)48-24(5)43)7-12-31-34(46)35(19-47-35)17-26(50-31)16-33(45)41-18-25-9-10-28(40)27(15-25)36(37,38)39/h6-10,12-13,15,21-23,26,29-31,34,46H,11,14,16-19,40H2,1-5H3,(H,41,45)(H,42,44)/b12-7+,13-8-,20-6+/t21-,22?,23+,26+,29+,30-,31+,34+,35+/m0/s1
• InChIKey: GJUCGERNZFGXAW-WEMTZIEFSA-N
• XLogP: 4.28
• TPSA: 161.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.79
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-amino-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The IUPAC name of [(Z)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-amino-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 134538256) is [(Z)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-amino-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

What is the SMILES notation for [(Z)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-amino-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The canonical SMILES for [(Z)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-amino-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CC(=O)OC(C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(=O)NCc3ccc(N)c(C(F)(F)F)c3)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C.

What is the InChIKey of [(Z)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-amino-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The InChIKey is GJUCGERNZFGXAW-WEMTZIEFSA-N. The full InChI is InChI=1S/C36H48F3N3O8/c1-20(6-11-30-21(2)14-29(23(4)49-30)42-32(44)13-8-22(3)48-24(5)43)7-12-31-34(46)35(19-47-35)17-26(50-31)16-33(45)41-18-25-9-10-28(40)27(15-25)36(37,38)39/h6-10,12-13,15,21-23,26,29-31,34,46H,11,14,16-19,40H2,1-5H3,(H,41,45)(H,42,44)/b12-7+,13-8-,20-6+/t21-,22?,23+,26+,29+,30-,31+,34+,35+/m0/s1.

What are the key properties of [(Z)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-amino-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

[(Z)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-amino-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 707.79 g/mol, XLogP of 4.28, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-amino-3-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 134538256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).