(4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-4,5,5,7,9-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione

C28H47FO5Si — CID 70796595

IUPAC(4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-4,5,5,7,9-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESCC(=O)[C@@H]1C/C=C(/F)C/C=C/[C@H](C)C(O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O1
InChIInChI=1S/C28H47FO5Si/c1-18-13-12-14-22(29)15-16-23(21(4)30)33-24(31)17-19(2)28(8,9)26(32)20(3)25(18)34-35(10,11)27(5,6)7/h12-13,15,18-20,23,25H,14,16-17H2,1-11H3/b13-12+,22-15+/t18-,19-,20+,23-,25?/m0/s1
InChIKeyYDYLCGUZQWUCTA-JXHFZXOZSA-N
MW510.76 g/mol
LogP6.97
Rot. Bonds3

About (4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-4,5,5,7,9-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione

(4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-4,5,5,7,9-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione (PubChem CID 70796595) has the molecular formula C28H47FO5Si and a molecular weight of 510.76 g/mol. Its IUPAC name is (4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-4,5,5,7,9-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-4,5,5,7,9-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione
PubChem CID70796595
Molecular FormulaC28H47FO5Si
Molecular Weight510.76 g/mol
Exact Mass510.32
IUPAC Name(4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-4,5,5,7,9-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESCC(=O)[C@@H]1C/C=C(/F)C/C=C/[C@H](C)C(O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O1
InChIInChI=1S/C28H47FO5Si/c1-18-13-12-14-22(29)15-16-23(21(4)30)33-24(31)17-19(2)28(8,9)26(32)20(3)25(18)34-35(10,11)27(5,6)7/h12-13,15,18-20,23,25H,14,16-17H2,1-11H3/b13-12+,22-15+/t18-,19-,20+,23-,25?/m0/s1
InChIKeyYDYLCGUZQWUCTA-JXHFZXOZSA-N
XLogP6.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-4,5,5,7,9-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-4,5,5,7,9-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The IUPAC name of (4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-4,5,5,7,9-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione (CID 70796595) is (4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-4,5,5,7,9-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione.
What is the SMILES notation for (4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-4,5,5,7,9-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The canonical SMILES for (4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-4,5,5,7,9-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione is CC(=O)[C@@H]1C/C=C(/F)C/C=C/[C@H](C)C(O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O1.
What is the InChIKey of (4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-4,5,5,7,9-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The InChIKey is YDYLCGUZQWUCTA-JXHFZXOZSA-N. The full InChI is InChI=1S/C28H47FO5Si/c1-18-13-12-14-22(29)15-16-23(21(4)30)33-24(31)17-19(2)28(8,9)26(32)20(3)25(18)34-35(10,11)27(5,6)7/h12-13,15,18-20,23,25H,14,16-17H2,1-11H3/b13-12+,22-15+/t18-,19-,20+,23-,25?/m0/s1.
What are the key properties of (4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-4,5,5,7,9-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione?
(4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-4,5,5,7,9-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione has a molecular weight of 510.76 g/mol, XLogP of 6.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-4,5,5,7,9-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione is sourced from PubChem (CID 70796595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).