(8R,9S,10R,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile

C23H34ClNO2Si — CID 14680111

IUPAC(8R,9S,10R,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C#N)O[Si](C)(C)CCl
InChIInChI=1S/C23H34ClNO2Si/c1-21-10-7-17(26)13-16(21)5-6-18-19(21)8-11-22(2)20(18)9-12-23(22,14-25)27-28(3,4)15-24/h13,18-20H,5-12,15H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1
InChIKeyGVEIQFZVXIJXNW-KOORYGTMSA-N
MW420.07 g/mol
LogP5.78
Rot. Bonds3

About (8R,9S,10R,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile

(8R,9S,10R,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (PubChem CID 14680111) has the molecular formula C23H34ClNO2Si and a molecular weight of 420.07 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
PubChem CID14680111
Molecular FormulaC23H34ClNO2Si
Molecular Weight420.07 g/mol
Exact Mass419.20
IUPAC Name(8R,9S,10R,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C#N)O[Si](C)(C)CCl
InChIInChI=1S/C23H34ClNO2Si/c1-21-10-7-17(26)13-16(21)5-6-18-19(21)8-11-22(2)20(18)9-12-23(22,14-25)27-28(3,4)15-24/h13,18-20H,5-12,15H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1
InChIKeyGVEIQFZVXIJXNW-KOORYGTMSA-N
XLogP5.78
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.07
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile with MolForge

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Related Compounds

(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-17-trimethylsilyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124903318
(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124898787
(8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 163028332
(8R,9R,10R,13S,14R,17R)-10,13-dimethyl-3,11-dioxo-17-trimethylsilyloxy-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 124867519
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
2-[(8S,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile
CID 11914685
[(8R,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,2-trichloroacetate
CID 18641250
[(8R,9S,10R,13S,14S,17R)-17-(2-bromoethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] formate
CID 88673704
17-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]oxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 625149
[(8R,9S,10R,13S,14S,17R)-17-ethynyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] nitrate
CID 13051293
(8R,9S,10R,13S,14R,16R,17R)-16,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 163070777
(2'R,8R,9S,10R,13S,14S,17R)-2'-hydroxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one
CID 10448380

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The IUPAC name of (8R,9S,10R,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (CID 14680111) is (8R,9S,10R,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.
What is the SMILES notation for (8R,9S,10R,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The canonical SMILES for (8R,9S,10R,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C#N)O[Si](C)(C)CCl.
What is the InChIKey of (8R,9S,10R,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The InChIKey is GVEIQFZVXIJXNW-KOORYGTMSA-N. The full InChI is InChI=1S/C23H34ClNO2Si/c1-21-10-7-17(26)13-16(21)5-6-18-19(21)8-11-22(2)20(18)9-12-23(22,14-25)27-28(3,4)15-24/h13,18-20H,5-12,15H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
(8R,9S,10R,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile has a molecular weight of 420.07 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is sourced from PubChem (CID 14680111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).