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

C26H43NOSi — CID 122364017

IUPAC(3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(C#N)=CC[C@@H]32)C1
InChIInChI=1S/C26H43NOSi/c1-24(2,3)29(6,7)28-20-12-14-25(4)18(16-20)8-10-21-22-11-9-19(17-27)26(22,5)15-13-23(21)25/h9,18,20-23H,8,10-16H2,1-7H3/t18-,20+,21-,22-,23-,25-,26+/m0/s1
InChIKeyYQJKWUKNODVPAV-SBABCKFZSA-N
MW413.72 g/mol
LogP7.48
Rot. Bonds2

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

(3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (PubChem CID 122364017) has the molecular formula C26H43NOSi and a molecular weight of 413.72 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.

Molecular Properties

Compound Name(3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
PubChem CID122364017
Molecular FormulaC26H43NOSi
Molecular Weight413.72 g/mol
Exact Mass413.31
IUPAC Name(3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(C#N)=CC[C@@H]32)C1
InChIInChI=1S/C26H43NOSi/c1-24(2,3)29(6,7)28-20-12-14-25(4)18(16-20)8-10-21-22-11-9-19(17-27)26(22,5)15-13-23(21)25/h9,18,20-23H,8,10-16H2,1-7H3/t18-,20+,21-,22-,23-,25-,26+/m0/s1
InChIKeyYQJKWUKNODVPAV-SBABCKFZSA-N
XLogP7.48
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.72
LogP ≤ 57.48
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,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The IUPAC name of (3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (CID 122364017) is (3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.
What is the SMILES notation for (3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The canonical SMILES for (3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(C#N)=CC[C@@H]32)C1.
What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The InChIKey is YQJKWUKNODVPAV-SBABCKFZSA-N. The full InChI is InChI=1S/C26H43NOSi/c1-24(2,3)29(6,7)28-20-12-14-25(4)18(16-20)8-10-21-22-11-9-19(17-27)26(22,5)15-13-23(21)25/h9,18,20-23H,8,10-16H2,1-7H3/t18-,20+,21-,22-,23-,25-,26+/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
(3R,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile has a molecular weight of 413.72 g/mol, XLogP of 7.48, 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,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is sourced from PubChem (CID 122364017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).