(4S,7R,8S,9S,17S)-4,8-dihydroxy-5,5,7,9-tetramethyl-17-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-14-(trifluoromethyl)-1-oxacycloheptadeca-11,14-diene-2,6-dione

C28H38F3NO5S — CID 91188908

About (4S,7R,8S,9S,17S)-4,8-dihydroxy-5,5,7,9-tetramethyl-17-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-14-(trifluoromethyl)-1-oxacycloheptadeca-11,14-diene-2,6-dione

(4S,7R,8S,9S,17S)-4,8-dihydroxy-5,5,7,9-tetramethyl-17-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-14-(trifluoromethyl)-1-oxacycloheptadeca-11,14-diene-2,6-dione (PubChem CID 91188908) has the molecular formula C28H38F3NO5S and a molecular weight of 557.68 g/mol. Its IUPAC name is (4S,7R,8S,9S,17S)-4,8-dihydroxy-5,5,7,9-tetramethyl-17-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-14-(trifluoromethyl)-1-oxacycloheptadeca-11,14-diene-2,6-dione.

Molecular Properties

• Compound Name: (4S,7R,8S,9S,17S)-4,8-dihydroxy-5,5,7,9-tetramethyl-17-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-14-(trifluoromethyl)-1-oxacycloheptadeca-11,14-diene-2,6-dione
• PubChem CID: 91188908
• Molecular Formula: C28H38F3NO5S
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.24
• IUPAC Name: (4S,7R,8S,9S,17S)-4,8-dihydroxy-5,5,7,9-tetramethyl-17-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-14-(trifluoromethyl)-1-oxacycloheptadeca-11,14-diene-2,6-dione
• SMILES: CC(=Cc1csc(C)n1)[C@@H]1CC=C(C(F)(F)F)CC=CC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
• InChI: InChI=1S/C28H38F3NO5S/c1-16-9-7-8-10-20(28(29,30)31)11-12-22(17(2)13-21-15-38-19(4)32-21)37-24(34)14-23(33)27(5,6)26(36)18(3)25(16)35/h7-8,11,13,15-16,18,22-23,25,33,35H,9-10,12,14H2,1-6H3/t16-,18+,22-,23-,25-/m0/s1
• InChIKey: FOVGFOGDFGNZAP-JSJWUFMYSA-N
• XLogP: 5.97
• TPSA: 96.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	5.97
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 (4S,7R,8S,9S,17S)-4,8-dihydroxy-5,5,7,9-tetramethyl-17-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-14-(trifluoromethyl)-1-oxacycloheptadeca-11,14-diene-2,6-dione?

The IUPAC name of (4S,7R,8S,9S,17S)-4,8-dihydroxy-5,5,7,9-tetramethyl-17-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-14-(trifluoromethyl)-1-oxacycloheptadeca-11,14-diene-2,6-dione (CID 91188908) is (4S,7R,8S,9S,17S)-4,8-dihydroxy-5,5,7,9-tetramethyl-17-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-14-(trifluoromethyl)-1-oxacycloheptadeca-11,14-diene-2,6-dione.

What is the SMILES notation for (4S,7R,8S,9S,17S)-4,8-dihydroxy-5,5,7,9-tetramethyl-17-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-14-(trifluoromethyl)-1-oxacycloheptadeca-11,14-diene-2,6-dione?

The canonical SMILES for (4S,7R,8S,9S,17S)-4,8-dihydroxy-5,5,7,9-tetramethyl-17-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-14-(trifluoromethyl)-1-oxacycloheptadeca-11,14-diene-2,6-dione is CC(=Cc1csc(C)n1)[C@@H]1CC=C(C(F)(F)F)CC=CC[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,17S)-4,8-dihydroxy-5,5,7,9-tetramethyl-17-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-14-(trifluoromethyl)-1-oxacycloheptadeca-11,14-diene-2,6-dione?

The InChIKey is FOVGFOGDFGNZAP-JSJWUFMYSA-N. The full InChI is InChI=1S/C28H38F3NO5S/c1-16-9-7-8-10-20(28(29,30)31)11-12-22(17(2)13-21-15-38-19(4)32-21)37-24(34)14-23(33)27(5,6)26(36)18(3)25(16)35/h7-8,11,13,15-16,18,22-23,25,33,35H,9-10,12,14H2,1-6H3/t16-,18+,22-,23-,25-/m0/s1.

What are the key properties of (4S,7R,8S,9S,17S)-4,8-dihydroxy-5,5,7,9-tetramethyl-17-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-14-(trifluoromethyl)-1-oxacycloheptadeca-11,14-diene-2,6-dione?

(4S,7R,8S,9S,17S)-4,8-dihydroxy-5,5,7,9-tetramethyl-17-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-14-(trifluoromethyl)-1-oxacycloheptadeca-11,14-diene-2,6-dione has a molecular weight of 557.68 g/mol, XLogP of 5.97, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9S,17S)-4,8-dihydroxy-5,5,7,9-tetramethyl-17-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-14-(trifluoromethyl)-1-oxacycloheptadeca-11,14-diene-2,6-dione is sourced from PubChem (CID 91188908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).