tert-butyl-[[(3S,9S,10R,13R,14R,17R)-17-[(2R)-but-3-yn-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane

C29H46OSi — CID 89249829

IUPACtert-butyl-[[(3S,9S,10R,13R,14R,17R)-17-[(2R)-but-3-yn-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
SMILESC#C[C@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H46OSi/c1-10-20(2)24-13-14-25-23-12-11-21-19-22(30-31(8,9)27(3,4)5)15-17-28(21,6)26(23)16-18-29(24,25)7/h1,11-12,20,22,24-26H,13-19H2,2-9H3/t20-,22-,24+,25-,26-,28-,29+/m0/s1
InChIKeyAXJHWMJQPNPWFS-XBIZJRGISA-N
MW438.77 g/mol
LogP8.15
Rot. Bonds3

About tert-butyl-[[(3S,9S,10R,13R,14R,17R)-17-[(2R)-but-3-yn-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane

tert-butyl-[[(3S,9S,10R,13R,14R,17R)-17-[(2R)-but-3-yn-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane (PubChem CID 89249829) has the molecular formula C29H46OSi and a molecular weight of 438.77 g/mol. Its IUPAC name is tert-butyl-[[(3S,9S,10R,13R,14R,17R)-17-[(2R)-but-3-yn-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(3S,9S,10R,13R,14R,17R)-17-[(2R)-but-3-yn-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
PubChem CID89249829
Molecular FormulaC29H46OSi
Molecular Weight438.77 g/mol
Exact Mass438.33
IUPAC Nametert-butyl-[[(3S,9S,10R,13R,14R,17R)-17-[(2R)-but-3-yn-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
SMILESC#C[C@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H46OSi/c1-10-20(2)24-13-14-25-23-12-11-21-19-22(30-31(8,9)27(3,4)5)15-17-28(21,6)26(23)16-18-29(24,25)7/h1,11-12,20,22,24-26H,13-19H2,2-9H3/t20-,22-,24+,25-,26-,28-,29+/m0/s1
InChIKeyAXJHWMJQPNPWFS-XBIZJRGISA-N
XLogP8.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.77
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze tert-butyl-[[(3S,9S,10R,13R,14R,17R)-17-[(2R)-but-3-yn-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane with MolForge

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Related Compounds

2-[(3S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
CID 164929820
(6R)-6-[(3S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol
CID 164929826
(1S,4S)-4-[(9S,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-cyclopropylpent-2-en-1-ol
CID 90772227
(3R,6R)-6-[(3S,9S,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
CID 11124296
methyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 167996389
[(3S,9S,10R,13R,14R,17R)-17-[(2S)-butan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tri(propan-2-yl)silane
CID 59761007
2-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 57256264
[(1S,3R,9S,10R,13S,14R,17S)-17-[(1S)-1-but-3-enoxyethyl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
CID 56615190
[(9S,10R,13S,14R,17S)-17-(1-but-3-enoxyethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
CID 57183656
2,3-dimethylbutan-2-yl-[[(3S,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 10433395
[(3S,9S,10R,13S,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10970391
[(E,6R)-6-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-en-2-yl]oxy-tert-butyl-dimethylsilane
CID 67604979

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(3S,9S,10R,13R,14R,17R)-17-[(2R)-but-3-yn-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(3S,9S,10R,13R,14R,17R)-17-[(2R)-but-3-yn-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane (CID 89249829) is tert-butyl-[[(3S,9S,10R,13R,14R,17R)-17-[(2R)-but-3-yn-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(3S,9S,10R,13R,14R,17R)-17-[(2R)-but-3-yn-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(3S,9S,10R,13R,14R,17R)-17-[(2R)-but-3-yn-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane is C#C[C@H](C)[C@H]1CC[C@H]2C3=CC=C4C[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,9S,10R,13R,14R,17R)-17-[(2R)-but-3-yn-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?
The InChIKey is AXJHWMJQPNPWFS-XBIZJRGISA-N. The full InChI is InChI=1S/C29H46OSi/c1-10-20(2)24-13-14-25-23-12-11-21-19-22(30-31(8,9)27(3,4)5)15-17-28(21,6)26(23)16-18-29(24,25)7/h1,11-12,20,22,24-26H,13-19H2,2-9H3/t20-,22-,24+,25-,26-,28-,29+/m0/s1.
What are the key properties of tert-butyl-[[(3S,9S,10R,13R,14R,17R)-17-[(2R)-but-3-yn-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?
tert-butyl-[[(3S,9S,10R,13R,14R,17R)-17-[(2R)-but-3-yn-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane has a molecular weight of 438.77 g/mol, XLogP of 8.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(3S,9S,10R,13R,14R,17R)-17-[(2R)-but-3-yn-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane is sourced from PubChem (CID 89249829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).