(4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione

C28H36F3NO5 — CID 10256240

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

(4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione (PubChem CID 10256240) has the molecular formula C28H36F3NO5 and a molecular weight of 523.59 g/mol. Its IUPAC name is (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione.

Molecular Properties

• Compound Name: (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
• PubChem CID: 10256240
• Molecular Formula: C28H36F3NO5
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.25
• IUPAC Name: (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
• SMILES: C/C(=C\c1ccccn1)[C@@H]1C/C=C(/C(F)(F)F)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
• InChI: InChI=1S/C28H36F3NO5/c1-17-9-8-10-20(28(29,30)31)12-13-22(18(2)15-21-11-6-7-14-32-21)37-24(34)16-23(33)27(4,5)26(36)19(3)25(17)35/h6-9,11-12,14-15,17,19,22-23,25,33,35H,10,13,16H2,1-5H3/b9-8+,18-15+,20-12+/t17-,19+,22-,23-,25-/m0/s1
• InChIKey: ZEVSAQLZFBNTFQ-LJBAKBDVSA-N
• XLogP: 5.21
• TPSA: 96.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?

The IUPAC name of (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione (CID 10256240) is (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione.

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

The canonical SMILES for (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione is C/C(=C\c1ccccn1)[C@@H]1C/C=C(/C(F)(F)F)C/C=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,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?

The InChIKey is ZEVSAQLZFBNTFQ-LJBAKBDVSA-N. The full InChI is InChI=1S/C28H36F3NO5/c1-17-9-8-10-20(28(29,30)31)12-13-22(18(2)15-21-11-6-7-14-32-21)37-24(34)16-23(33)27(4,5)26(36)19(3)25(17)35/h6-9,11-12,14-15,17,19,22-23,25,33,35H,10,13,16H2,1-5H3/b9-8+,18-15+,20-12+/t17-,19+,22-,23-,25-/m0/s1.

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

(4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione has a molecular weight of 523.59 g/mol, XLogP of 5.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione is sourced from PubChem (CID 10256240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).