ethenyl-[[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane

C27H46O2Si2 — CID 91751739

IUPACethenyl-[[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
SMILESC=C[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2O[Si](C)(C)C=C)C1
InChIInChI=1S/C27H46O2Si2/c1-9-30(5,6)28-21-15-17-26(3)20(19-21)11-12-22-23-13-14-25(29-31(7,8)10-2)27(23,4)18-16-24(22)26/h9-11,21-25H,1-2,12-19H2,3-8H3/t21-,22?,23?,24?,25-,26-,27-/m0/s1
InChIKeyKDONFZABKNWBNT-ATZSCKIZSA-N
MW458.84 g/mol
LogP7.58
Rot. Bonds6

About ethenyl-[[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane

ethenyl-[[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane (PubChem CID 91751739) has the molecular formula C27H46O2Si2 and a molecular weight of 458.84 g/mol. Its IUPAC name is ethenyl-[[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nameethenyl-[[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
PubChem CID91751739
Molecular FormulaC27H46O2Si2
Molecular Weight458.84 g/mol
Exact Mass458.30
IUPAC Nameethenyl-[[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
SMILESC=C[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2O[Si](C)(C)C=C)C1
InChIInChI=1S/C27H46O2Si2/c1-9-30(5,6)28-21-15-17-26(3)20(19-21)11-12-22-23-13-14-25(29-31(7,8)10-2)27(23,4)18-16-24(22)26/h9-11,21-25H,1-2,12-19H2,3-8H3/t21-,22?,23?,24?,25-,26-,27-/m0/s1
InChIKeyKDONFZABKNWBNT-ATZSCKIZSA-N
XLogP7.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.84
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethenyl-[[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?
The IUPAC name of ethenyl-[[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane (CID 91751739) is ethenyl-[[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane.
What is the SMILES notation for ethenyl-[[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?
The canonical SMILES for ethenyl-[[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane is C=C[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2O[Si](C)(C)C=C)C1.
What is the InChIKey of ethenyl-[[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?
The InChIKey is KDONFZABKNWBNT-ATZSCKIZSA-N. The full InChI is InChI=1S/C27H46O2Si2/c1-9-30(5,6)28-21-15-17-26(3)20(19-21)11-12-22-23-13-14-25(29-31(7,8)10-2)27(23,4)18-16-24(22)26/h9-11,21-25H,1-2,12-19H2,3-8H3/t21-,22?,23?,24?,25-,26-,27-/m0/s1.
What are the key properties of ethenyl-[[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?
ethenyl-[[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane has a molecular weight of 458.84 g/mol, XLogP of 7.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl-[[(3S,10R,13S,17S)-3-[ethenyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane is sourced from PubChem (CID 91751739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).