[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-triethylsilyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane

C33H64O2Si2 — CID 22216535

IUPAC[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-triethylsilyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)O[Si](CC)(CC)CC)CC[C@@H]32)C1
InChIInChI=1S/C33H64O2Si2/c1-10-36(11-2,12-3)34-25(7)29-18-19-30-28-17-16-26-24-27(35-37(13-4,14-5)15-6)20-22-32(26,8)31(28)21-23-33(29,30)9/h25-31H,10-24H2,1-9H3/t25-,26+,27+,28+,29-,30+,31+,32+,33-/m1/s1
InChIKeyCVGOHPKBYUFUMD-FOLUXKCPSA-N
MW549.05 g/mol
LogP10.45
Rot. Bonds11

About [(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-triethylsilyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane

[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-triethylsilyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane (PubChem CID 22216535) has the molecular formula C33H64O2Si2 and a molecular weight of 549.05 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-triethylsilyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-triethylsilyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane
PubChem CID22216535
Molecular FormulaC33H64O2Si2
Molecular Weight549.05 g/mol
Exact Mass548.44
IUPAC Name[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-triethylsilyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)O[Si](CC)(CC)CC)CC[C@@H]32)C1
InChIInChI=1S/C33H64O2Si2/c1-10-36(11-2,12-3)34-25(7)29-18-19-30-28-17-16-26-24-27(35-37(13-4,14-5)15-6)20-22-32(26,8)31(28)21-23-33(29,30)9/h25-31H,10-24H2,1-9H3/t25-,26+,27+,28+,29-,30+,31+,32+,33-/m1/s1
InChIKeyCVGOHPKBYUFUMD-FOLUXKCPSA-N
XLogP10.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.05
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-triethylsilyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane with MolForge

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Related Compounds

[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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-triethylsilane
CID 10983949
[(3R,5S)-10,13-dimethyl-17-[(1S)-1-trimethylsilyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 6430190
[(3S,5S,10S,13S,17S)-10,13-dimethyl-17-[(1S)-1-trimethylsilyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 91749002
[(1S)-1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-[dimethyl(prop-2-enyl)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]ethoxy]-dimethyl-prop-2-enylsilane
CID 22215527
[(1R)-1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-[dimethyl(prop-2-enyl)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]ethoxy]-dimethyl-prop-2-enylsilane
CID 22215526
[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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-trimethylsilane
CID 11070582
(8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 54333184
[(3R,5R,10S,13R,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 91750607
1-[(5S,10S,13S,17S)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy-trimethylsilane
CID 91750911
[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-sulfooxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 12962238
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
trimethylsilyl 4-(10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 554497

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-triethylsilyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane?
The IUPAC name of [(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-triethylsilyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane (CID 22216535) is [(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-triethylsilyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane.
What is the SMILES notation for [(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-triethylsilyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane?
The canonical SMILES for [(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-triethylsilyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane is CC[Si](CC)(CC)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)O[Si](CC)(CC)CC)CC[C@@H]32)C1.
What is the InChIKey of [(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-triethylsilyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane?
The InChIKey is CVGOHPKBYUFUMD-FOLUXKCPSA-N. The full InChI is InChI=1S/C33H64O2Si2/c1-10-36(11-2,12-3)34-25(7)29-18-19-30-28-17-16-26-24-27(35-37(13-4,14-5)15-6)20-22-32(26,8)31(28)21-23-33(29,30)9/h25-31H,10-24H2,1-9H3/t25-,26+,27+,28+,29-,30+,31+,32+,33-/m1/s1.
What are the key properties of [(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-triethylsilyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane?
[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-triethylsilyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane has a molecular weight of 549.05 g/mol, XLogP of 10.45, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-triethylsilyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane is sourced from PubChem (CID 22216535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).