(4S,7R,8S,9S,16S)-16-[1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione

C27H37F3N2O5S — CID 91001253

About (4S,7R,8S,9S,16S)-16-[1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione

(4S,7R,8S,9S,16S)-16-[1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione (PubChem CID 91001253) has the molecular formula C27H37F3N2O5S and a molecular weight of 558.66 g/mol. Its IUPAC name is (4S,7R,8S,9S,16S)-16-[1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione.

Molecular Properties

• Compound Name: (4S,7R,8S,9S,16S)-16-[1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
• PubChem CID: 91001253
• Molecular Formula: C27H37F3N2O5S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.24
• IUPAC Name: (4S,7R,8S,9S,16S)-16-[1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
• SMILES: CC(=Cc1csc(CN)n1)[C@@H]1CC=C(C(F)(F)F)CC=C[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
• InChI: InChI=1S/C27H37F3N2O5S/c1-15-7-6-8-18(27(28,29)30)9-10-20(16(2)11-19-14-38-22(13-31)32-19)37-23(34)12-21(33)26(4,5)25(36)17(3)24(15)35/h6-7,9,11,14-15,17,20-21,24,33,35H,8,10,12-13,31H2,1-5H3/t15-,17+,20-,21-,24-/m0/s1
• InChIKey: AFQMJRINDQDTSU-BJDSTGPJSA-N
• XLogP: 4.74
• TPSA: 122.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
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 (4S,7R,8S,9S,16S)-16-[1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?

The IUPAC name of (4S,7R,8S,9S,16S)-16-[1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione (CID 91001253) is (4S,7R,8S,9S,16S)-16-[1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione.

What is the SMILES notation for (4S,7R,8S,9S,16S)-16-[1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?

The canonical SMILES for (4S,7R,8S,9S,16S)-16-[1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione is CC(=Cc1csc(CN)n1)[C@@H]1CC=C(C(F)(F)F)CC=C[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.

What is the InChIKey of (4S,7R,8S,9S,16S)-16-[1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?

The InChIKey is AFQMJRINDQDTSU-BJDSTGPJSA-N. The full InChI is InChI=1S/C27H37F3N2O5S/c1-15-7-6-8-18(27(28,29)30)9-10-20(16(2)11-19-14-38-22(13-31)32-19)37-23(34)12-21(33)26(4,5)25(36)17(3)24(15)35/h6-7,9,11,14-15,17,20-21,24,33,35H,8,10,12-13,31H2,1-5H3/t15-,17+,20-,21-,24-/m0/s1.

What are the key properties of (4S,7R,8S,9S,16S)-16-[1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?

(4S,7R,8S,9S,16S)-16-[1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione has a molecular weight of 558.66 g/mol, XLogP of 4.74, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9S,16S)-16-[1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione is sourced from PubChem (CID 91001253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).