(7S,8E,12E,14E)-7-acetyloxy-16-fluoro-6-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-17-[3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6,10,12,16-tetramethyl-17-oxoheptadeca-8,12,14-trienoic acid

C37H63FO9Si — CID 89057375

About (7S,8E,12E,14E)-7-acetyloxy-16-fluoro-6-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-17-[3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6,10,12,16-tetramethyl-17-oxoheptadeca-8,12,14-trienoic acid

(7S,8E,12E,14E)-7-acetyloxy-16-fluoro-6-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-17-[3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6,10,12,16-tetramethyl-17-oxoheptadeca-8,12,14-trienoic acid (PubChem CID 89057375) has the molecular formula C37H63FO9Si and a molecular weight of 698.99 g/mol. Its IUPAC name is (7S,8E,12E,14E)-7-acetyloxy-16-fluoro-6-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-17-[3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6,10,12,16-tetramethyl-17-oxoheptadeca-8,12,14-trienoic acid.

Molecular Properties

• Compound Name: (7S,8E,12E,14E)-7-acetyloxy-16-fluoro-6-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-17-[3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6,10,12,16-tetramethyl-17-oxoheptadeca-8,12,14-trienoic acid
• PubChem CID: 89057375
• Molecular Formula: C37H63FO9Si
• Molecular Weight: 698.99 g/mol
• Exact Mass: 698.42
• IUPAC Name: (7S,8E,12E,14E)-7-acetyloxy-16-fluoro-6-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-17-[3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6,10,12,16-tetramethyl-17-oxoheptadeca-8,12,14-trienoic acid
• SMILES: CC[C@H](OC)[C@@H](C)C1OC1C(=O)C(C)(F)/C=C/C=C(\C)CC(C)/C=C/[C@H](OC(C)=O)C(C)(O)CCC(CC(=O)O)CC(C)(C)[Si](C)(C)O
• InChI: InChI=1S/C37H63FO9Si/c1-13-29(45-10)26(4)32-33(47-32)34(42)36(8,38)19-14-15-24(2)21-25(3)16-17-30(46-27(5)39)37(9,43)20-18-28(22-31(40)41)23-35(6,7)48(11,12)44/h14-17,19,25-26,28-30,32-33,43-44H,13,18,20-23H2,1-12H3,(H,40,41)/b17-16+,19-14+,24-15+/t25?,26-,28?,29+,30+,32?,33?,36?,37?/m1/s1
• InChIKey: ZKFHEUFJPYUCQL-SHCCMNHASA-N
• XLogP: 7.12
• TPSA: 142.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.99
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,8E,12E,14E)-7-acetyloxy-16-fluoro-6-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-17-[3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6,10,12,16-tetramethyl-17-oxoheptadeca-8,12,14-trienoic acid?

The IUPAC name of (7S,8E,12E,14E)-7-acetyloxy-16-fluoro-6-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-17-[3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6,10,12,16-tetramethyl-17-oxoheptadeca-8,12,14-trienoic acid (CID 89057375) is (7S,8E,12E,14E)-7-acetyloxy-16-fluoro-6-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-17-[3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6,10,12,16-tetramethyl-17-oxoheptadeca-8,12,14-trienoic acid.

What is the SMILES notation for (7S,8E,12E,14E)-7-acetyloxy-16-fluoro-6-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-17-[3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6,10,12,16-tetramethyl-17-oxoheptadeca-8,12,14-trienoic acid?

The canonical SMILES for (7S,8E,12E,14E)-7-acetyloxy-16-fluoro-6-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-17-[3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6,10,12,16-tetramethyl-17-oxoheptadeca-8,12,14-trienoic acid is CC[C@H](OC)[C@@H](C)C1OC1C(=O)C(C)(F)/C=C/C=C(\C)CC(C)/C=C/[C@H](OC(C)=O)C(C)(O)CCC(CC(=O)O)CC(C)(C)[Si](C)(C)O.

What is the InChIKey of (7S,8E,12E,14E)-7-acetyloxy-16-fluoro-6-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-17-[3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6,10,12,16-tetramethyl-17-oxoheptadeca-8,12,14-trienoic acid?

The InChIKey is ZKFHEUFJPYUCQL-SHCCMNHASA-N. The full InChI is InChI=1S/C37H63FO9Si/c1-13-29(45-10)26(4)32-33(47-32)34(42)36(8,38)19-14-15-24(2)21-25(3)16-17-30(46-27(5)39)37(9,43)20-18-28(22-31(40)41)23-35(6,7)48(11,12)44/h14-17,19,25-26,28-30,32-33,43-44H,13,18,20-23H2,1-12H3,(H,40,41)/b17-16+,19-14+,24-15+/t25?,26-,28?,29+,30+,32?,33?,36?,37?/m1/s1.

What are the key properties of (7S,8E,12E,14E)-7-acetyloxy-16-fluoro-6-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-17-[3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6,10,12,16-tetramethyl-17-oxoheptadeca-8,12,14-trienoic acid?

(7S,8E,12E,14E)-7-acetyloxy-16-fluoro-6-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-17-[3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6,10,12,16-tetramethyl-17-oxoheptadeca-8,12,14-trienoic acid has a molecular weight of 698.99 g/mol, XLogP of 7.12, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,8E,12E,14E)-7-acetyloxy-16-fluoro-6-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-17-[3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6,10,12,16-tetramethyl-17-oxoheptadeca-8,12,14-trienoic acid is sourced from PubChem (CID 89057375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).