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

C38H65FO9Si — CID 89057401

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

methyl (3R,6R,7S,8E,10R,12E,14E)-7-acetyloxy-16-fluoro-6-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-17-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6,10,12,16-tetramethyl-17-oxoheptadeca-8,12,14-trienoate (PubChem CID 89057401) has the molecular formula C38H65FO9Si and a molecular weight of 713.01 g/mol. Its IUPAC name is methyl (3R,6R,7S,8E,10R,12E,14E)-7-acetyloxy-16-fluoro-6-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-17-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6,10,12,16-tetramethyl-17-oxoheptadeca-8,12,14-trienoate.

Molecular Properties

• Compound Name: methyl (3R,6R,7S,8E,10R,12E,14E)-7-acetyloxy-16-fluoro-6-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-17-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6,10,12,16-tetramethyl-17-oxoheptadeca-8,12,14-trienoate
• PubChem CID: 89057401
• Molecular Formula: C38H65FO9Si
• Molecular Weight: 713.01 g/mol
• Exact Mass: 712.44
• IUPAC Name: methyl (3R,6R,7S,8E,10R,12E,14E)-7-acetyloxy-16-fluoro-6-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-17-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6,10,12,16-tetramethyl-17-oxoheptadeca-8,12,14-trienoate
• SMILES: CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1C(=O)C(C)(F)/C=C/C=C(\C)C[C@@H](C)/C=C/[C@H](OC(C)=O)[C@](C)(O)CC[C@H](CC(=O)OC)CC(C)(C)[Si](C)(C)O
• InChI: InChI=1S/C38H65FO9Si/c1-14-30(45-10)27(4)33-34(48-33)35(42)37(8,39)20-15-16-25(2)22-26(3)17-18-31(47-28(5)40)38(9,43)21-19-29(23-32(41)46-11)24-36(6,7)49(12,13)44/h15-18,20,26-27,29-31,33-34,43-44H,14,19,21-24H2,1-13H3/b18-17+,20-15+,25-16+/t26-,27+,29+,30-,31-,33+,34-,37?,38+/m0/s1
• InChIKey: NZHKPBHQZQUYDZ-FHQUCWAPSA-N
• XLogP: 7.21
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.01
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of methyl (3R,6R,7S,8E,10R,12E,14E)-7-acetyloxy-16-fluoro-6-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-17-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6,10,12,16-tetramethyl-17-oxoheptadeca-8,12,14-trienoate (CID 89057401) is methyl (3R,6R,7S,8E,10R,12E,14E)-7-acetyloxy-16-fluoro-6-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-17-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6,10,12,16-tetramethyl-17-oxoheptadeca-8,12,14-trienoate.

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

The canonical SMILES for methyl (3R,6R,7S,8E,10R,12E,14E)-7-acetyloxy-16-fluoro-6-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-17-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6,10,12,16-tetramethyl-17-oxoheptadeca-8,12,14-trienoate is CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1C(=O)C(C)(F)/C=C/C=C(\C)C[C@@H](C)/C=C/[C@H](OC(C)=O)[C@](C)(O)CC[C@H](CC(=O)OC)CC(C)(C)[Si](C)(C)O.

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

The InChIKey is NZHKPBHQZQUYDZ-FHQUCWAPSA-N. The full InChI is InChI=1S/C38H65FO9Si/c1-14-30(45-10)27(4)33-34(48-33)35(42)37(8,39)20-15-16-25(2)22-26(3)17-18-31(47-28(5)40)38(9,43)21-19-29(23-32(41)46-11)24-36(6,7)49(12,13)44/h15-18,20,26-27,29-31,33-34,43-44H,14,19,21-24H2,1-13H3/b18-17+,20-15+,25-16+/t26-,27+,29+,30-,31-,33+,34-,37?,38+/m0/s1.

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

methyl (3R,6R,7S,8E,10R,12E,14E)-7-acetyloxy-16-fluoro-6-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-17-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6,10,12,16-tetramethyl-17-oxoheptadeca-8,12,14-trienoate has a molecular weight of 713.01 g/mol, XLogP of 7.21, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,6R,7S,8E,10R,12E,14E)-7-acetyloxy-16-fluoro-6-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-17-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6,10,12,16-tetramethyl-17-oxoheptadeca-8,12,14-trienoate is sourced from PubChem (CID 89057401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).