(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione

C27H38F3NO5S — CID 91193441

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

(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 91193441) has the molecular formula C27H38F3NO5S and a molecular weight of 545.66 g/mol. Its IUPAC name is (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

• Compound Name: (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione
• PubChem CID: 91193441
• Molecular Formula: C27H38F3NO5S
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.24
• IUPAC Name: (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione
• SMILES: CC(=Cc1csc(C)n1)[C@@H]1CC=C(C(F)(F)F)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
• InChI: InChI=1S/C27H38F3NO5S/c1-15-8-7-9-19(27(28,29)30)10-11-21(16(2)12-20-14-37-18(4)31-20)36-23(33)13-22(32)26(5,6)25(35)17(3)24(15)34/h10,12,14-15,17,21-22,24,32,34H,7-9,11,13H2,1-6H3/t15-,17+,21-,22-,24-/m0/s1
• InChIKey: RPAHBNHAJIXTIG-JKPLDMGGSA-N
• XLogP: 5.81
• TPSA: 96.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	5.81
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,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione?

The IUPAC name of (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione (CID 91193441) is (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione.

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

The canonical SMILES for (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione is CC(=Cc1csc(C)n1)[C@@H]1CC=C(C(F)(F)F)CCC[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)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione?

The InChIKey is RPAHBNHAJIXTIG-JKPLDMGGSA-N. The full InChI is InChI=1S/C27H38F3NO5S/c1-15-8-7-9-19(27(28,29)30)10-11-21(16(2)12-20-14-37-18(4)31-20)36-23(33)13-22(32)26(5,6)25(35)17(3)24(15)34/h10,12,14-15,17,21-22,24,32,34H,7-9,11,13H2,1-6H3/t15-,17+,21-,22-,24-/m0/s1.

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

(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 545.66 g/mol, XLogP of 5.81, 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,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 91193441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).