(3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile

C26H45NO2Si — CID 11729706

IUPAC(3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[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@@H](C#N)CC[C@]32O)C1
InChIInChI=1S/C26H45NO2Si/c1-23(2,3)30(6,7)29-20-11-13-24(4)18(16-20)8-9-22-21(24)12-14-25(5)19(17-27)10-15-26(22,25)28/h18-22,28H,8-16H2,1-7H3/t18-,19-,20+,21+,22-,24+,25-,26+/m1/s1
InChIKeyYWVDRYAVCNJRQW-VRVOEJAHSA-N
MW431.74 g/mol
LogP6.67
Rot. Bonds2

About (3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile

(3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile (PubChem CID 11729706) has the molecular formula C26H45NO2Si and a molecular weight of 431.74 g/mol. Its IUPAC name is (3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile.

Molecular Properties

Compound Name(3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile
PubChem CID11729706
Molecular FormulaC26H45NO2Si
Molecular Weight431.74 g/mol
Exact Mass431.32
IUPAC Name(3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[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@@H](C#N)CC[C@]32O)C1
InChIInChI=1S/C26H45NO2Si/c1-23(2,3)30(6,7)29-20-11-13-24(4)18(16-20)8-9-22-21(24)12-14-25(5)19(17-27)10-15-26(22,25)28/h18-22,28H,8-16H2,1-7H3/t18-,19-,20+,21+,22-,24+,25-,26+/m1/s1
InChIKeyYWVDRYAVCNJRQW-VRVOEJAHSA-N
XLogP6.67
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.74
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile with MolForge

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Related Compounds

(3S,5R,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 10530296
O-[(1R)-1-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] methylsulfanylmethanethioate
CID 10918701
2-[[(5S,8R,9S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]ethanol
CID 174093527
4-[[(5R,8R,9S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 174093594
(2S)-2-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanenitrile
CID 10695178
[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11110858
(3S,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-16-methylidene-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 53305182
3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 524932
(1R)-1-[(3S,8R,9S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(1,3-dithian-2-yl)ethanol
CID 102080917
1-O-[(5R,8R,9S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-O-propan-2-yl butanedioate
CID 174093596
1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethenyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 90374077
[(3S,5S,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
CID 138453850

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile?
The IUPAC name of (3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile (CID 11729706) is (3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile.
What is the SMILES notation for (3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile?
The canonical SMILES for (3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[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@@H](C#N)CC[C@]32O)C1.
What is the InChIKey of (3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile?
The InChIKey is YWVDRYAVCNJRQW-VRVOEJAHSA-N. The full InChI is InChI=1S/C26H45NO2Si/c1-23(2,3)30(6,7)29-20-11-13-24(4)18(16-20)8-9-22-21(24)12-14-25(5)19(17-27)10-15-26(22,25)28/h18-22,28H,8-16H2,1-7H3/t18-,19-,20+,21+,22-,24+,25-,26+/m1/s1.
What are the key properties of (3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile?
(3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile has a molecular weight of 431.74 g/mol, XLogP of 6.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile is sourced from PubChem (CID 11729706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).