tert-butyl-[[(3S,8R,9S,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane

C34H62OSi — CID 90662652

IUPACtert-butyl-[[(3S,8R,9S,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
SMILESCC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC=C2[C@@H]3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C34H62OSi/c1-23(2)24(3)12-13-25(4)29-16-17-30-28-15-14-26-22-27(35-36(10,11)32(5,6)7)18-20-33(26,8)31(28)19-21-34(29,30)9/h17,23-29,31H,12-16,18-22H2,1-11H3/t24-,25+,26?,27-,28-,29+,31-,33-,34+/m0/s1
InChIKeyZDHZLSKPLHWFMW-HLANELLISA-N
MW514.96 g/mol
LogP10.66
Rot. Bonds7

About tert-butyl-[[(3S,8R,9S,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane

tert-butyl-[[(3S,8R,9S,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane (PubChem CID 90662652) has the molecular formula C34H62OSi and a molecular weight of 514.96 g/mol. Its IUPAC name is tert-butyl-[[(3S,8R,9S,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(3S,8R,9S,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
PubChem CID90662652
Molecular FormulaC34H62OSi
Molecular Weight514.96 g/mol
Exact Mass514.46
IUPAC Nametert-butyl-[[(3S,8R,9S,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
SMILESCC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC=C2[C@@H]3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C34H62OSi/c1-23(2)24(3)12-13-25(4)29-16-17-30-28-15-14-26-22-27(35-36(10,11)32(5,6)7)18-20-33(26,8)31(28)19-21-34(29,30)9/h17,23-29,31H,12-16,18-22H2,1-11H3/t24-,25+,26?,27-,28-,29+,31-,33-,34+/m0/s1
InChIKeyZDHZLSKPLHWFMW-HLANELLISA-N
XLogP10.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.96
LogP ≤ 510.66
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 tert-butyl-[[(3S,8R,9S,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(3S,8R,9S,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(3S,8R,9S,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane (CID 90662652) is tert-butyl-[[(3S,8R,9S,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(3S,8R,9S,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(3S,8R,9S,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane is CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC=C2[C@@H]3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of tert-butyl-[[(3S,8R,9S,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?
The InChIKey is ZDHZLSKPLHWFMW-HLANELLISA-N. The full InChI is InChI=1S/C34H62OSi/c1-23(2)24(3)12-13-25(4)29-16-17-30-28-15-14-26-22-27(35-36(10,11)32(5,6)7)18-20-33(26,8)31(28)19-21-34(29,30)9/h17,23-29,31H,12-16,18-22H2,1-11H3/t24-,25+,26?,27-,28-,29+,31-,33-,34+/m0/s1.
What are the key properties of tert-butyl-[[(3S,8R,9S,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?
tert-butyl-[[(3S,8R,9S,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane has a molecular weight of 514.96 g/mol, XLogP of 10.66, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(3S,8R,9S,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane is sourced from PubChem (CID 90662652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).