tert-butyl-[[(8S,9R,13S,14S,17S)-9-ethenyl-17-fluoro-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methoxy]-dimethylsilane

C26H39FOSi — CID 140514538

IUPACtert-butyl-[[(8S,9R,13S,14S,17S)-9-ethenyl-17-fluoro-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methoxy]-dimethylsilane
SMILESC=C[C@]12CC[C@]3(CO[Si](C)(C)C(C)(C)C)[C@@H](F)CC[C@H]3[C@@H]1CCc1ccccc12
InChIInChI=1S/C26H39FOSi/c1-7-25-16-17-26(18-28-29(5,6)24(2,3)4)22(14-15-23(26)27)21(25)13-12-19-10-8-9-11-20(19)25/h7-11,21-23H,1,12-18H2,2-6H3/t21-,22-,23-,25+,26+/m0/s1
InChIKeyXBBKBLKXVBRBCE-AZQMGYJQSA-N
MW414.68 g/mol
LogP7.22
Rot. Bonds4

About tert-butyl-[[(8S,9R,13S,14S,17S)-9-ethenyl-17-fluoro-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methoxy]-dimethylsilane

tert-butyl-[[(8S,9R,13S,14S,17S)-9-ethenyl-17-fluoro-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methoxy]-dimethylsilane (PubChem CID 140514538) has the molecular formula C26H39FOSi and a molecular weight of 414.68 g/mol. Its IUPAC name is tert-butyl-[[(8S,9R,13S,14S,17S)-9-ethenyl-17-fluoro-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(8S,9R,13S,14S,17S)-9-ethenyl-17-fluoro-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methoxy]-dimethylsilane
PubChem CID140514538
Molecular FormulaC26H39FOSi
Molecular Weight414.68 g/mol
Exact Mass414.28
IUPAC Nametert-butyl-[[(8S,9R,13S,14S,17S)-9-ethenyl-17-fluoro-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methoxy]-dimethylsilane
SMILESC=C[C@]12CC[C@]3(CO[Si](C)(C)C(C)(C)C)[C@@H](F)CC[C@H]3[C@@H]1CCc1ccccc12
InChIInChI=1S/C26H39FOSi/c1-7-25-16-17-26(18-28-29(5,6)24(2,3)4)22(14-15-23(26)27)21(25)13-12-19-10-8-9-11-20(19)25/h7-11,21-23H,1,12-18H2,2-6H3/t21-,22-,23-,25+,26+/m0/s1
InChIKeyXBBKBLKXVBRBCE-AZQMGYJQSA-N
XLogP7.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.68
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl-[[(8S,9R,13S,14S,17S)-9-ethenyl-17-fluoro-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methoxy]-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(8S,9R,13S,14S,17S)-9-ethenyl-17-fluoro-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(8S,9R,13S,14S,17S)-9-ethenyl-17-fluoro-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methoxy]-dimethylsilane (CID 140514538) is tert-butyl-[[(8S,9R,13S,14S,17S)-9-ethenyl-17-fluoro-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(8S,9R,13S,14S,17S)-9-ethenyl-17-fluoro-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(8S,9R,13S,14S,17S)-9-ethenyl-17-fluoro-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methoxy]-dimethylsilane is C=C[C@]12CC[C@]3(CO[Si](C)(C)C(C)(C)C)[C@@H](F)CC[C@H]3[C@@H]1CCc1ccccc12.
What is the InChIKey of tert-butyl-[[(8S,9R,13S,14S,17S)-9-ethenyl-17-fluoro-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methoxy]-dimethylsilane?
The InChIKey is XBBKBLKXVBRBCE-AZQMGYJQSA-N. The full InChI is InChI=1S/C26H39FOSi/c1-7-25-16-17-26(18-28-29(5,6)24(2,3)4)22(14-15-23(26)27)21(25)13-12-19-10-8-9-11-20(19)25/h7-11,21-23H,1,12-18H2,2-6H3/t21-,22-,23-,25+,26+/m0/s1.
What are the key properties of tert-butyl-[[(8S,9R,13S,14S,17S)-9-ethenyl-17-fluoro-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methoxy]-dimethylsilane?
tert-butyl-[[(8S,9R,13S,14S,17S)-9-ethenyl-17-fluoro-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methoxy]-dimethylsilane has a molecular weight of 414.68 g/mol, XLogP of 7.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(8S,9R,13S,14S,17S)-9-ethenyl-17-fluoro-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 140514538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).