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

C29H48OSi — CID 10433395

IUPAC2,3-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
SMILESC/C=C1/CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H48OSi/c1-10-21-12-14-25-24-13-11-22-19-23(30-31(8,9)27(4,5)20(2)3)15-17-29(22,7)26(24)16-18-28(21,25)6/h10-11,13,20,23,25-26H,12,14-19H2,1-9H3/b21-10-/t23-,25-,26-,28+,29-/m0/s1
InChIKeyVELQRLFTDBEBFW-ZKJOOXRWSA-N
MW440.79 g/mol
LogP8.84
Rot. Bonds4

About 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

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 (PubChem CID 10433395) has the molecular formula C29H48OSi and a molecular weight of 440.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,3-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
PubChem CID10433395
Molecular FormulaC29H48OSi
Molecular Weight440.79 g/mol
Exact Mass440.35
IUPAC Name2,3-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
SMILESC/C=C1/CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H48OSi/c1-10-21-12-14-25-24-13-11-22-19-23(30-31(8,9)27(4,5)20(2)3)15-17-29(22,7)26(24)16-18-28(21,25)6/h10-11,13,20,23,25-26H,12,14-19H2,1-9H3/b21-10-/t23-,25-,26-,28+,29-/m0/s1
InChIKeyVELQRLFTDBEBFW-ZKJOOXRWSA-N
XLogP8.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.79
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(1S,3R,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-1-triethylsilyloxy-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 86752998
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
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
(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
(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
(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
tert-butyl-[[(1S,3R,8S,9S,10R,13S,14S,17Z)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 15177949
(3S,10R,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 25208164
[(3S,9S,10R,13R,14R,17R)-17-[(E,2R)-5,6-dihydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 131668092
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C1/CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 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?
The InChIKey is VELQRLFTDBEBFW-ZKJOOXRWSA-N. The full InChI is InChI=1S/C29H48OSi/c1-10-21-12-14-25-24-13-11-22-19-23(30-31(8,9)27(4,5)20(2)3)15-17-29(22,7)26(24)16-18-28(21,25)6/h10-11,13,20,23,25-26H,12,14-19H2,1-9H3/b21-10-/t23-,25-,26-,28+,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 440.79 g/mol, XLogP of 8.84, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10433395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).