tert-butyl-[(6R)-6-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-yn-2-yl]oxy-dimethylsilane

C41H70O2Si2 — CID 11764863

IUPACtert-butyl-[(6R)-6-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-yn-2-yl]oxy-dimethylsilane
SMILESCC(C)C(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC=C3[C@@H]2CC[C@]2(C)C([C@H](C)CC#CC(C)(C)O[Si](C)(C)C(C)(C)C)=CC[C@@H]32)C1
InChIInChI=1S/C41H70O2Si2/c1-29(2)39(9,10)45(15,16)42-32-23-26-40(11)31(28-32)19-20-33-35-22-21-34(41(35,12)27-24-36(33)40)30(3)18-17-25-38(7,8)43-44(13,14)37(4,5)6/h19-21,29-30,32,35-36H,18,22-24,26-28H2,1-16H3/t30-,32+,35+,36+,40+,41-/m1/s1
InChIKeyCHDUCYZAMVUMLD-HXXIHHPRSA-N
MW651.18 g/mol
LogP12.26
Rot. Bonds8

About tert-butyl-[(6R)-6-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-yn-2-yl]oxy-dimethylsilane

tert-butyl-[(6R)-6-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-yn-2-yl]oxy-dimethylsilane (PubChem CID 11764863) has the molecular formula C41H70O2Si2 and a molecular weight of 651.18 g/mol. Its IUPAC name is tert-butyl-[(6R)-6-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-yn-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(6R)-6-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-yn-2-yl]oxy-dimethylsilane
PubChem CID11764863
Molecular FormulaC41H70O2Si2
Molecular Weight651.18 g/mol
Exact Mass650.49
IUPAC Nametert-butyl-[(6R)-6-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-yn-2-yl]oxy-dimethylsilane
SMILESCC(C)C(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC=C3[C@@H]2CC[C@]2(C)C([C@H](C)CC#CC(C)(C)O[Si](C)(C)C(C)(C)C)=CC[C@@H]32)C1
InChIInChI=1S/C41H70O2Si2/c1-29(2)39(9,10)45(15,16)42-32-23-26-40(11)31(28-32)19-20-33-35-22-21-34(41(35,12)27-24-36(33)40)30(3)18-17-25-38(7,8)43-44(13,14)37(4,5)6/h19-21,29-30,32,35-36H,18,22-24,26-28H2,1-16H3/t30-,32+,35+,36+,40+,41-/m1/s1
InChIKeyCHDUCYZAMVUMLD-HXXIHHPRSA-N
XLogP12.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.18
LogP ≤ 512.26
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl-[(6R)-6-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-yn-2-yl]oxy-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(6R)-6-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-yn-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(6R)-6-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-yn-2-yl]oxy-dimethylsilane (CID 11764863) is tert-butyl-[(6R)-6-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-yn-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(6R)-6-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-yn-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(6R)-6-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-yn-2-yl]oxy-dimethylsilane is CC(C)C(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC=C3[C@@H]2CC[C@]2(C)C([C@H](C)CC#CC(C)(C)O[Si](C)(C)C(C)(C)C)=CC[C@@H]32)C1.
What is the InChIKey of tert-butyl-[(6R)-6-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-yn-2-yl]oxy-dimethylsilane?
The InChIKey is CHDUCYZAMVUMLD-HXXIHHPRSA-N. The full InChI is InChI=1S/C41H70O2Si2/c1-29(2)39(9,10)45(15,16)42-32-23-26-40(11)31(28-32)19-20-33-35-22-21-34(41(35,12)27-24-36(33)40)30(3)18-17-25-38(7,8)43-44(13,14)37(4,5)6/h19-21,29-30,32,35-36H,18,22-24,26-28H2,1-16H3/t30-,32+,35+,36+,40+,41-/m1/s1.
What are the key properties of tert-butyl-[(6R)-6-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-yn-2-yl]oxy-dimethylsilane?
tert-butyl-[(6R)-6-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-yn-2-yl]oxy-dimethylsilane has a molecular weight of 651.18 g/mol, XLogP of 12.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(6R)-6-[(3S,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-yn-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 11764863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).