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

C37H61FO9Si — CID 88906032

IUPAC[(2S,4E,6S)-2-[(2E,4E)-6-fluoro-7-[3-[(3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-10-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[C@H](OC)C(C)C1OC1C(=O)C(C)(F)/C=C/C=C(\C)[C@H]1OC(=O)CC(CC(C)(C)[Si](C)(C)O)CCC(C)(O)[C@@H](OC(C)=O)/C=C/C1C
InChIInChI=1S/C37H61FO9Si/c1-13-28(44-10)25(4)32-33(47-32)34(41)36(8,38)19-14-15-23(2)31-24(3)16-17-29(45-26(5)39)37(9,42)20-18-27(21-30(40)46-31)22-35(6,7)48(11,12)43/h14-17,19,24-25,27-29,31-33,42-43H,13,18,20-22H2,1-12H3/b17-16+,19-14+,23-15+/t24?,25?,27?,28-,29-,31+,32?,33?,36?,37?/m0/s1
InChIKeyLECLSFAPPSKLDK-LBUSZZEPSA-N
MW696.97 g/mol
LogP6.57
Rot. Bonds13

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

[(2S,4E,6S)-2-[(2E,4E)-6-fluoro-7-[3-[(3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-10-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 88906032) has the molecular formula C37H61FO9Si and a molecular weight of 696.97 g/mol. Its IUPAC name is [(2S,4E,6S)-2-[(2E,4E)-6-fluoro-7-[3-[(3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-10-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,4E,6S)-2-[(2E,4E)-6-fluoro-7-[3-[(3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-10-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID88906032
Molecular FormulaC37H61FO9Si
Molecular Weight696.97 g/mol
Exact Mass696.41
IUPAC Name[(2S,4E,6S)-2-[(2E,4E)-6-fluoro-7-[3-[(3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-10-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[C@H](OC)C(C)C1OC1C(=O)C(C)(F)/C=C/C=C(\C)[C@H]1OC(=O)CC(CC(C)(C)[Si](C)(C)O)CCC(C)(O)[C@@H](OC(C)=O)/C=C/C1C
InChIInChI=1S/C37H61FO9Si/c1-13-28(44-10)25(4)32-33(47-32)34(41)36(8,38)19-14-15-23(2)31-24(3)16-17-29(45-26(5)39)37(9,42)20-18-27(21-30(40)46-31)22-35(6,7)48(11,12)43/h14-17,19,24-25,27-29,31-33,42-43H,13,18,20-22H2,1-12H3/b17-16+,19-14+,23-15+/t24?,25?,27?,28-,29-,31+,32?,33?,36?,37?/m0/s1
InChIKeyLECLSFAPPSKLDK-LBUSZZEPSA-N
XLogP6.57
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.97
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

Analyze [(2S,4E,6S)-2-[(2E,4E)-6-fluoro-7-[3-[(3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-10-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4E,6S)-2-[(2E,4E)-6-fluoro-7-[3-[(3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-10-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,4E,6S)-2-[(2E,4E)-6-fluoro-7-[3-[(3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-10-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 88906032) is [(2S,4E,6S)-2-[(2E,4E)-6-fluoro-7-[3-[(3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-10-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,4E,6S)-2-[(2E,4E)-6-fluoro-7-[3-[(3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-10-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,4E,6S)-2-[(2E,4E)-6-fluoro-7-[3-[(3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-10-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CC[C@H](OC)C(C)C1OC1C(=O)C(C)(F)/C=C/C=C(\C)[C@H]1OC(=O)CC(CC(C)(C)[Si](C)(C)O)CCC(C)(O)[C@@H](OC(C)=O)/C=C/C1C.
What is the InChIKey of [(2S,4E,6S)-2-[(2E,4E)-6-fluoro-7-[3-[(3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-10-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is LECLSFAPPSKLDK-LBUSZZEPSA-N. The full InChI is InChI=1S/C37H61FO9Si/c1-13-28(44-10)25(4)32-33(47-32)34(41)36(8,38)19-14-15-23(2)31-24(3)16-17-29(45-26(5)39)37(9,42)20-18-27(21-30(40)46-31)22-35(6,7)48(11,12)43/h14-17,19,24-25,27-29,31-33,42-43H,13,18,20-22H2,1-12H3/b17-16+,19-14+,23-15+/t24?,25?,27?,28-,29-,31+,32?,33?,36?,37?/m0/s1.
What are the key properties of [(2S,4E,6S)-2-[(2E,4E)-6-fluoro-7-[3-[(3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-10-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,4E,6S)-2-[(2E,4E)-6-fluoro-7-[3-[(3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-10-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 696.97 g/mol, XLogP of 6.57, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4E,6S)-2-[(2E,4E)-6-fluoro-7-[3-[(3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methyl-7-oxohepta-2,4-dien-2-yl]-7-hydroxy-10-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 88906032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).