[(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-benzamido-6-fluoro-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C44H68FNO9Si — CID 58447133

About [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-benzamido-6-fluoro-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-benzamido-6-fluoro-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 58447133) has the molecular formula C44H68FNO9Si and a molecular weight of 802.11 g/mol. Its IUPAC name is [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-benzamido-6-fluoro-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

• Compound Name: [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-benzamido-6-fluoro-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
• PubChem CID: 58447133
• Molecular Formula: C44H68FNO9Si
• Molecular Weight: 802.11 g/mol
• Exact Mass: 801.46
• IUPAC Name: [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-benzamido-6-fluoro-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
• SMILES: CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1C(NC(=O)c1ccccc1)C(C)(F)/C=C/C=C(\C)C1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C
• InChI: InChI=1S/C44H68FNO9Si/c1-14-34(51-11)30(4)38-39(54-38)40(46-41(49)32-20-16-15-17-21-32)43(9,45)25-18-19-28(2)37-29(3)22-23-35(52-31(5)47)44(10,50)26-24-33(27-36(48)53-37)55-56(12,13)42(6,7)8/h15-23,25,29-30,33-35,37-40,50H,14,24,26-27H2,1-13H3,(H,46,49)/b23-22+,25-18+,28-19+/t29-,30+,33+,34-,35-,37?,38+,39-,40?,43?,44+/m0/s1
• InChIKey: PXZQMPAVOIPSDX-IYFJCBRASA-N
• XLogP: 8.21
• TPSA: 132.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.11
LogP ≤ 5	8.21
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 [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-benzamido-6-fluoro-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The IUPAC name of [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-benzamido-6-fluoro-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 58447133) is [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-benzamido-6-fluoro-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

What is the SMILES notation for [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-benzamido-6-fluoro-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The canonical SMILES for [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-benzamido-6-fluoro-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1C(NC(=O)c1ccccc1)C(C)(F)/C=C/C=C(\C)C1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C.

What is the InChIKey of [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-benzamido-6-fluoro-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The InChIKey is PXZQMPAVOIPSDX-IYFJCBRASA-N. The full InChI is InChI=1S/C44H68FNO9Si/c1-14-34(51-11)30(4)38-39(54-38)40(46-41(49)32-20-16-15-17-21-32)43(9,45)25-18-19-28(2)37-29(3)22-23-35(52-31(5)47)44(10,50)26-24-33(27-36(48)53-37)55-56(12,13)42(6,7)8/h15-23,25,29-30,33-35,37-40,50H,14,24,26-27H2,1-13H3,(H,46,49)/b23-22+,25-18+,28-19+/t29-,30+,33+,34-,35-,37?,38+,39-,40?,43?,44+/m0/s1.

What are the key properties of [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-benzamido-6-fluoro-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

[(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-benzamido-6-fluoro-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 802.11 g/mol, XLogP of 8.21, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-benzamido-6-fluoro-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 58447133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).