(7R,8S,9S,10S,13E,16S)-8-hydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,10,11-hexamethyl-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione

C29H42F3NO5S — CID 143101034

About (7R,8S,9S,10S,13E,16S)-8-hydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,10,11-hexamethyl-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione

(7R,8S,9S,10S,13E,16S)-8-hydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,10,11-hexamethyl-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 143101034) has the molecular formula C29H42F3NO5S and a molecular weight of 573.72 g/mol. Its IUPAC name is (7R,8S,9S,10S,13E,16S)-8-hydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,10,11-hexamethyl-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

• Compound Name: (7R,8S,9S,10S,13E,16S)-8-hydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,10,11-hexamethyl-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione
• PubChem CID: 143101034
• Molecular Formula: C29H42F3NO5S
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.27
• IUPAC Name: (7R,8S,9S,10S,13E,16S)-8-hydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,10,11-hexamethyl-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione
• SMILES: C/C(=C\c1csc(CO)n1)[C@@H]1C/C=C(/C(F)(F)F)CC(C)[C@H](C)[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O1
• InChI: InChI=1S/C29H42F3NO5S/c1-16-12-21(29(30,31)32)8-9-23(17(2)13-22-15-39-24(14-34)33-22)38-25(35)10-11-28(6,7)27(37)20(5)26(36)19(4)18(16)3/h8,13,15-16,18-20,23,26,34,36H,9-12,14H2,1-7H3/b17-13+,21-8+/t16?,18-,19-,20+,23-,26-/m0/s1
• InChIKey: HDSNDLDFSXLOEX-XDICCBHASA-N
• XLogP: 6.51
• TPSA: 96.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	6.51
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 (7R,8S,9S,10S,13E,16S)-8-hydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,10,11-hexamethyl-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione?

The IUPAC name of (7R,8S,9S,10S,13E,16S)-8-hydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,10,11-hexamethyl-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione (CID 143101034) is (7R,8S,9S,10S,13E,16S)-8-hydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,10,11-hexamethyl-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione.

What is the SMILES notation for (7R,8S,9S,10S,13E,16S)-8-hydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,10,11-hexamethyl-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione?

The canonical SMILES for (7R,8S,9S,10S,13E,16S)-8-hydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,10,11-hexamethyl-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione is C/C(=C\c1csc(CO)n1)[C@@H]1C/C=C(/C(F)(F)F)CC(C)[C@H](C)[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O1.

What is the InChIKey of (7R,8S,9S,10S,13E,16S)-8-hydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,10,11-hexamethyl-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione?

The InChIKey is HDSNDLDFSXLOEX-XDICCBHASA-N. The full InChI is InChI=1S/C29H42F3NO5S/c1-16-12-21(29(30,31)32)8-9-23(17(2)13-22-15-39-24(14-34)33-22)38-25(35)10-11-28(6,7)27(37)20(5)26(36)19(4)18(16)3/h8,13,15-16,18-20,23,26,34,36H,9-12,14H2,1-7H3/b17-13+,21-8+/t16?,18-,19-,20+,23-,26-/m0/s1.

What are the key properties of (7R,8S,9S,10S,13E,16S)-8-hydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,10,11-hexamethyl-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione?

(7R,8S,9S,10S,13E,16S)-8-hydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,10,11-hexamethyl-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 573.72 g/mol, XLogP of 6.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,8S,9S,10S,13E,16S)-8-hydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,10,11-hexamethyl-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 143101034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).