[(3S,5S,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane

C25H43BrOSi — CID 138453850

IUPAC[(3S,5S,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)[C@@H](CCC3[C@@H]2CC[C@]2(C)C(Br)=CC[C@@H]32)C1
InChIInChI=1S/C25H43BrOSi/c1-23(2,3)28(6,7)27-18-12-14-24(4)17(16-18)8-9-19-20-10-11-22(26)25(20,5)15-13-21(19)24/h11,17-21H,8-10,12-16H2,1-7H3/t17-,18-,19?,20-,21-,24-,25-/m0/s1
InChIKeyISECRVNIDHPYFA-DQENEDRPSA-N
MW467.61 g/mol
LogP8.31
Rot. Bonds2

About [(3S,5S,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane

[(3S,5S,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 138453850) has the molecular formula C25H43BrOSi and a molecular weight of 467.61 g/mol. Its IUPAC name is [(3S,5S,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3S,5S,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID138453850
Molecular FormulaC25H43BrOSi
Molecular Weight467.61 g/mol
Exact Mass466.23
IUPAC Name[(3S,5S,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)[C@@H](CCC3[C@@H]2CC[C@]2(C)C(Br)=CC[C@@H]32)C1
InChIInChI=1S/C25H43BrOSi/c1-23(2,3)28(6,7)27-18-12-14-24(4)17(16-18)8-9-19-20-10-11-22(26)25(20,5)15-13-21(19)24/h11,17-21H,8-10,12-16H2,1-7H3/t17-,18-,19?,20-,21-,24-,25-/m0/s1
InChIKeyISECRVNIDHPYFA-DQENEDRPSA-N
XLogP8.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(3S,5S,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 524932
(3S,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-16-methylidene-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 53305182
[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 14299559
tert-butyl-[[(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-[(2S)-1-phenylmethoxypropan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 10602462
tert-butyl-[[(3R,5S,8R,9S,10S,13S,14S,17Z)-17-butylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 68519060
2-[[(5S,8R,9S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]ethanol
CID 174093527
(2S)-2-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanenitrile
CID 10695178
tert-butyl-[[(3S,10S,13R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 135018535
(1R)-1-[(3S,8R,9S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(1,3-dithian-2-yl)ethanol
CID 102080917
1-[(8R,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 154219868
(5S,8R,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene
CID 15341697
1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethenyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 90374077

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3S,5S,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane (CID 138453850) is [(3S,5S,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3S,5S,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3S,5S,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)[C@@H](CCC3[C@@H]2CC[C@]2(C)C(Br)=CC[C@@H]32)C1.
What is the InChIKey of [(3S,5S,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is ISECRVNIDHPYFA-DQENEDRPSA-N. The full InChI is InChI=1S/C25H43BrOSi/c1-23(2,3)28(6,7)27-18-12-14-24(4)17(16-18)8-9-19-20-10-11-22(26)25(20,5)15-13-21(19)24/h11,17-21H,8-10,12-16H2,1-7H3/t17-,18-,19?,20-,21-,24-,25-/m0/s1.
What are the key properties of [(3S,5S,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane?
[(3S,5S,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 467.61 g/mol, XLogP of 8.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 138453850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).