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

C35H56O2Si — CID 10602462

IUPACtert-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
SMILESC[C@H](COCc1ccccc1)C1=CC[C@H]2[C@@H]3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H56O2Si/c1-25(23-36-24-26-12-10-9-11-13-26)30-16-17-31-29-15-14-27-22-28(37-38(7,8)33(2,3)4)18-20-34(27,5)32(29)19-21-35(30,31)6/h9-13,16,25,27-29,31-32H,14-15,17-24H2,1-8H3/t25-,27?,28+,29+,31+,32+,34+,35-/m1/s1
InChIKeyZQEDOWVWCCKICM-GFIAIDEZSA-N
MW536.92 g/mol
LogP9.81
Rot. Bonds7

About 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

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 (PubChem CID 10602462) has the molecular formula C35H56O2Si and a molecular weight of 536.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID10602462
Molecular FormulaC35H56O2Si
Molecular Weight536.92 g/mol
Exact Mass536.40
IUPAC Nametert-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
SMILESC[C@H](COCc1ccccc1)C1=CC[C@H]2[C@@H]3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H56O2Si/c1-25(23-36-24-26-12-10-9-11-13-26)30-16-17-31-29-15-14-27-22-28(37-38(7,8)33(2,3)4)18-20-34(27,5)32(29)19-21-35(30,31)6/h9-13,16,25,27-29,31-32H,14-15,17-24H2,1-8H3/t25-,27?,28+,29+,31+,32+,34+,35-/m1/s1
InChIKeyZQEDOWVWCCKICM-GFIAIDEZSA-N
XLogP9.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.92
LogP ≤ 59.81
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 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 with MolForge

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Related Compounds

[(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
(2S,3S)-3-[(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylmethoxybutan-2-ol
CID 11813756
[(2S)-2-[(3S,5S,6S,8R,9S,10R,13S,14S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate
CID 25112327
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
[(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
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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-phenylpyrrolidin-2-yl)pentan-1-one
CID 162396895
(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
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
3-[dimethyl(phenyl)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 631423
(8R,9S,10S,13S,14S)-3-[benzyl(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 22295556
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](COCc1ccccc1)C1=CC[C@H]2[C@@H]3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 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?
The InChIKey is ZQEDOWVWCCKICM-GFIAIDEZSA-N. The full InChI is InChI=1S/C35H56O2Si/c1-25(23-36-24-26-12-10-9-11-13-26)30-16-17-31-29-15-14-27-22-28(37-38(7,8)33(2,3)4)18-20-34(27,5)32(29)19-21-35(30,31)6/h9-13,16,25,27-29,31-32H,14-15,17-24H2,1-8H3/t25-,27?,28+,29+,31+,32+,34+,35-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 536.92 g/mol, XLogP of 9.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10602462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).