(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]phenanthrene-17-carbonitrile

C26H43NOSi — CID 146169535

IUPAC(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]phenanthrene-17-carbonitrile
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C#N)[C@@]4(C)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/h8,19-23H,9-16H2,1-7H3/t19-,20+,21+,22+,23+,25+,26-/m1/s1
InChIKeyDBJZIEVVYJDWBN-YZZOFKFNSA-N
MW413.72 g/mol
LogP7.48
Rot. Bonds2

About (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]phenanthrene-17-carbonitrile

(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]phenanthrene-17-carbonitrile (PubChem CID 146169535) has the molecular formula C26H43NOSi and a molecular weight of 413.72 g/mol. Its IUPAC name is (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]phenanthrene-17-carbonitrile.

Molecular Properties

Compound Name(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]phenanthrene-17-carbonitrile
PubChem CID146169535
Molecular FormulaC26H43NOSi
Molecular Weight413.72 g/mol
Exact Mass413.31
IUPAC Name(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]phenanthrene-17-carbonitrile
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C#N)[C@@]4(C)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/h8,19-23H,9-16H2,1-7H3/t19-,20+,21+,22+,23+,25+,26-/m1/s1
InChIKeyDBJZIEVVYJDWBN-YZZOFKFNSA-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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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]phenanthrene-17-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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]phenanthrene-17-carbonitrile?
The IUPAC name of (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]phenanthrene-17-carbonitrile (CID 146169535) is (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]phenanthrene-17-carbonitrile.
What is the SMILES notation for (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]phenanthrene-17-carbonitrile?
The canonical SMILES for (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]phenanthrene-17-carbonitrile is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C#N)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of (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]phenanthrene-17-carbonitrile?
The InChIKey is DBJZIEVVYJDWBN-YZZOFKFNSA-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/h8,19-23H,9-16H2,1-7H3/t19-,20+,21+,22+,23+,25+,26-/m1/s1.
What are the key properties of (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]phenanthrene-17-carbonitrile?
(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]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 (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]phenanthrene-17-carbonitrile is sourced from PubChem (CID 146169535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).