tert-butyl-[[(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane

C35H62O3Si — CID 54202403

IUPACtert-butyl-[[(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
SMILESCOCOC(C)(C)CC=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H62O3Si/c1-25(13-12-20-33(5,6)37-24-36-9)29-16-17-30-28-15-14-26-23-27(38-39(10,11)32(2,3)4)18-21-34(26,7)31(28)19-22-35(29,30)8/h12-14,25,27-31H,15-24H2,1-11H3/t25-,27?,28+,29-,30+,31+,34+,35-/m1/s1
InChIKeyPQEFCGCUMIGFRG-XOWOLGGPSA-N
MW558.96 g/mol
LogP9.94
Rot. Bonds9

About tert-butyl-[[(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane

tert-butyl-[[(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane (PubChem CID 54202403) has the molecular formula C35H62O3Si and a molecular weight of 558.96 g/mol. Its IUPAC name is tert-butyl-[[(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
PubChem CID54202403
Molecular FormulaC35H62O3Si
Molecular Weight558.96 g/mol
Exact Mass558.45
IUPAC Nametert-butyl-[[(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
SMILESCOCOC(C)(C)CC=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H62O3Si/c1-25(13-12-20-33(5,6)37-24-36-9)29-16-17-30-28-15-14-26-23-27(38-39(10,11)32(2,3)4)18-21-34(26,7)31(28)19-22-35(29,30)8/h12-14,25,27-31H,15-24H2,1-11H3/t25-,27?,28+,29-,30+,31+,34+,35-/m1/s1
InChIKeyPQEFCGCUMIGFRG-XOWOLGGPSA-N
XLogP9.94
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.96
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane (CID 54202403) is tert-butyl-[[(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane is COCOC(C)(C)CC=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of tert-butyl-[[(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?
The InChIKey is PQEFCGCUMIGFRG-XOWOLGGPSA-N. The full InChI is InChI=1S/C35H62O3Si/c1-25(13-12-20-33(5,6)37-24-36-9)29-16-17-30-28-15-14-26-23-27(38-39(10,11)32(2,3)4)18-21-34(26,7)31(28)19-22-35(29,30)8/h12-14,25,27-31H,15-24H2,1-11H3/t25-,27?,28+,29-,30+,31+,34+,35-/m1/s1.
What are the key properties of tert-butyl-[[(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?
tert-butyl-[[(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane has a molecular weight of 558.96 g/mol, XLogP of 9.94, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane is sourced from PubChem (CID 54202403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).