[(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

C31H56O2Si2 — CID 22215527

IUPAC[(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
SMILESC=CC[Si](C)(C)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](C)(C)CC=C)CC[C@@H]32)C1
InChIInChI=1S/C31H56O2Si2/c1-10-20-34(6,7)32-23(3)27-14-15-28-26-13-12-24-22-25(33-35(8,9)21-11-2)16-18-30(24,4)29(26)17-19-31(27,28)5/h10-11,23-29H,1-2,12-22H2,3-9H3/t23-,24-,25-,26-,27+,28-,29-,30-,31+/m0/s1
InChIKeyTWQXQOQGZQPBFT-VAUWRWJYSA-N
MW516.96 g/mol
LogP9.22
Rot. Bonds9

About [(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

[(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 (PubChem CID 22215527) has the molecular formula C31H56O2Si2 and a molecular weight of 516.96 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID22215527
Molecular FormulaC31H56O2Si2
Molecular Weight516.96 g/mol
Exact Mass516.38
IUPAC Name[(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
SMILESC=CC[Si](C)(C)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](C)(C)CC=C)CC[C@@H]32)C1
InChIInChI=1S/C31H56O2Si2/c1-10-20-34(6,7)32-23(3)27-14-15-28-26-13-12-24-22-25(33-35(8,9)21-11-2)16-18-30(24,4)29(26)17-19-31(27,28)5/h10-11,23-29H,1-2,12-22H2,3-9H3/t23-,24-,25-,26-,27+,28-,29-,30-,31+/m0/s1
InChIKeyTWQXQOQGZQPBFT-VAUWRWJYSA-N
XLogP9.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.96
LogP ≤ 59.22
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'}

Analyze [(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 with MolForge

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Related Compounds

[(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,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]oxy-dimethyl-prop-2-enylsilane
CID 22295293
[(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
[(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,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
[(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
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155454241
methyl 4-[(3S,5R)-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 6430348
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
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
(8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 90927718
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CC[Si](C)(C)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](C)(C)CC=C)CC[C@@H]32)C1.
What is the InChIKey of [(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?
The InChIKey is TWQXQOQGZQPBFT-VAUWRWJYSA-N. The full InChI is InChI=1S/C31H56O2Si2/c1-10-20-34(6,7)32-23(3)27-14-15-28-26-13-12-24-22-25(33-35(8,9)21-11-2)16-18-30(24,4)29(26)17-19-31(27,28)5/h10-11,23-29H,1-2,12-22H2,3-9H3/t23-,24-,25-,26-,27+,28-,29-,30-,31+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 516.96 g/mol, XLogP of 9.22, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 22215527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).