tert-butyl-[[(3S,8R,9S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethynyl-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane

C32H56O2Si2 — CID 22799610

IUPACtert-butyl-[[(3S,8R,9S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethynyl-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
SMILESC#CC12CC[C@H]3[C@@H](CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CCC43C)[C@@H]1CC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H56O2Si2/c1-13-32-21-19-26-25(27(32)16-17-28(32)34-36(11,12)30(5,6)7)15-14-23-22-24(18-20-31(23,26)8)33-35(9,10)29(2,3)4/h1,14,24-28H,15-22H2,2-12H3/t24-,25+,26-,27-,28-,31?,32?/m0/s1
InChIKeyPASNXIBCNCURFQ-PUUXBZOPSA-N
MW528.97 g/mol
LogP9.34
Rot. Bonds4

About tert-butyl-[[(3S,8R,9S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethynyl-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane

tert-butyl-[[(3S,8R,9S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethynyl-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane (PubChem CID 22799610) has the molecular formula C32H56O2Si2 and a molecular weight of 528.97 g/mol. Its IUPAC name is tert-butyl-[[(3S,8R,9S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethynyl-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(3S,8R,9S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethynyl-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
PubChem CID22799610
Molecular FormulaC32H56O2Si2
Molecular Weight528.97 g/mol
Exact Mass528.38
IUPAC Nametert-butyl-[[(3S,8R,9S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethynyl-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
SMILESC#CC12CC[C@H]3[C@@H](CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CCC43C)[C@@H]1CC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H56O2Si2/c1-13-32-21-19-26-25(27(32)16-17-28(32)34-36(11,12)30(5,6)7)15-14-23-22-24(18-20-31(23,26)8)33-35(9,10)29(2,3)4/h1,14,24-28H,15-22H2,2-12H3/t24-,25+,26-,27-,28-,31?,32?/m0/s1
InChIKeyPASNXIBCNCURFQ-PUUXBZOPSA-N
XLogP9.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.97
LogP ≤ 59.34
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl-[[(3S,8R,9S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethynyl-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane with MolForge

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Related Compounds

tert-butyl-[[(3S,8R,9S,10R,13S,14S,17S)-17-ethenoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 14882760
(8S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 134969192
tert-butyl-[[(3S,10R,13R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 71506213
1-[(3R,8R,9R,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124914869
1-[(3S,8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl](214C)ethanone
CID 10342793
(4aS,4bR,8S,10aR,10bS,12aS)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-2-one
CID 102254868
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2S)-but-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
CID 89249828
(2R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 25057172
(Z)-3-[(8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-ol
CID 11113063
(2Z)-2-[(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
CID 59899119
4-[(8S,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyrrolidin-2-one
CID 102387375
[(10R,13S)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 91749391

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(3S,8R,9S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethynyl-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(3S,8R,9S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethynyl-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane (CID 22799610) is tert-butyl-[[(3S,8R,9S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethynyl-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(3S,8R,9S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethynyl-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(3S,8R,9S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethynyl-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane is C#CC12CC[C@H]3[C@@H](CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CCC43C)[C@@H]1CC[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(3S,8R,9S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethynyl-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?
The InChIKey is PASNXIBCNCURFQ-PUUXBZOPSA-N. The full InChI is InChI=1S/C32H56O2Si2/c1-13-32-21-19-26-25(27(32)16-17-28(32)34-36(11,12)30(5,6)7)15-14-23-22-24(18-20-31(23,26)8)33-35(9,10)29(2,3)4/h1,14,24-28H,15-22H2,2-12H3/t24-,25+,26-,27-,28-,31?,32?/m0/s1.
What are the key properties of tert-butyl-[[(3S,8R,9S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethynyl-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?
tert-butyl-[[(3S,8R,9S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethynyl-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane has a molecular weight of 528.97 g/mol, XLogP of 9.34, 4 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,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethynyl-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane is sourced from PubChem (CID 22799610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).