(3R,5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile

C27H45NOSi — CID 166439128

IUPAC(3R,5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(C#N)=CC[C@H]4[C@@H]3CC[C@@]2(C)C1
InChIInChI=1S/C27H45NOSi/c1-24(2,3)30(7,8)29-20-11-16-27(6)23-13-15-26(5)19(18-28)9-10-22(26)21(23)12-14-25(27,4)17-20/h9,20-23H,10-17H2,1-8H3/t20-,21+,22+,23+,25+,26-,27-/m1/s1
InChIKeyWWLYDZKNUYAZAQ-VWUDIAODSA-N
MW427.75 g/mol
LogP7.87
Rot. Bonds2

About (3R,5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile

(3R,5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile (PubChem CID 166439128) has the molecular formula C27H45NOSi and a molecular weight of 427.75 g/mol. Its IUPAC name is (3R,5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile.

Molecular Properties

Compound Name(3R,5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
PubChem CID166439128
Molecular FormulaC27H45NOSi
Molecular Weight427.75 g/mol
Exact Mass427.33
IUPAC Name(3R,5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(C#N)=CC[C@H]4[C@@H]3CC[C@@]2(C)C1
InChIInChI=1S/C27H45NOSi/c1-24(2,3)30(7,8)29-20-11-16-27(6)23-13-15-26(5)19(18-28)9-10-22(26)21(23)12-14-25(27,4)17-20/h9,20-23H,10-17H2,1-8H3/t20-,21+,22+,23+,25+,26-,27-/m1/s1
InChIKeyWWLYDZKNUYAZAQ-VWUDIAODSA-N
XLogP7.87
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.75
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile?
The IUPAC name of (3R,5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile (CID 166439128) is (3R,5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile.
What is the SMILES notation for (3R,5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile?
The canonical SMILES for (3R,5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile is CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(C#N)=CC[C@H]4[C@@H]3CC[C@@]2(C)C1.
What is the InChIKey of (3R,5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile?
The InChIKey is WWLYDZKNUYAZAQ-VWUDIAODSA-N. The full InChI is InChI=1S/C27H45NOSi/c1-24(2,3)30(7,8)29-20-11-16-27(6)23-13-15-26(5)19(18-28)9-10-22(26)21(23)12-14-25(27,4)17-20/h9,20-23H,10-17H2,1-8H3/t20-,21+,22+,23+,25+,26-,27-/m1/s1.
What are the key properties of (3R,5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile?
(3R,5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile has a molecular weight of 427.75 g/mol, XLogP of 7.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile is sourced from PubChem (CID 166439128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).