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

C37H61FO9Si — CID 58447071

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

[(3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E)-6-fluoro-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 58447071) has the molecular formula C37H61FO9Si and a molecular weight of 696.97 g/mol. Its IUPAC name is [(3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E)-6-fluoro-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

• Compound Name: [(3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E)-6-fluoro-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
• PubChem CID: 58447071
• Molecular Formula: C37H61FO9Si
• Molecular Weight: 696.97 g/mol
• Exact Mass: 696.41
• IUPAC Name: [(3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E)-6-fluoro-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-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(=O)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/C37H61FO9Si/c1-14-28(43-11)25(4)32-33(46-32)34(41)36(9,38)20-15-16-23(2)31-24(3)17-18-29(44-26(5)39)37(10,42)21-19-27(22-30(40)45-31)47-48(12,13)35(6,7)8/h15-18,20,24-25,27-29,31-33,42H,14,19,21-22H2,1-13H3/b18-17+,20-15+,23-16+/t24-,25+,27+,28-,29-,31?,32+,33+,36?,37+/m0/s1
• InChIKey: JHKROCSWUDJKAT-LDYCMHFUSA-N
• XLogP: 6.98
• TPSA: 120.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.97
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
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)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E)-6-fluoro-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The IUPAC name of [(3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E)-6-fluoro-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 58447071) is [(3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E)-6-fluoro-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-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)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E)-6-fluoro-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The canonical SMILES for [(3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E)-6-fluoro-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-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(=O)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)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E)-6-fluoro-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The InChIKey is JHKROCSWUDJKAT-LDYCMHFUSA-N. The full InChI is InChI=1S/C37H61FO9Si/c1-14-28(43-11)25(4)32-33(46-32)34(41)36(9,38)20-15-16-23(2)31-24(3)17-18-29(44-26(5)39)37(10,42)21-19-27(22-30(40)45-31)47-48(12,13)35(6,7)8/h15-18,20,24-25,27-29,31-33,42H,14,19,21-22H2,1-13H3/b18-17+,20-15+,23-16+/t24-,25+,27+,28-,29-,31?,32+,33+,36?,37+/m0/s1.

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

[(3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E)-6-fluoro-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 696.97 g/mol, XLogP of 6.98, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(2E,4E)-6-fluoro-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 58447071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).