3-[(3S,5S,8S,10S,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-yl]propanenitrile

C34H61NO2Si2 — CID 15481973

IUPAC3-[(3S,5S,8S,10S,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-yl]propanenitrile
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]4[C@@H]3CC[C@]2(CCC#N)C1
InChIInChI=1S/C34H61NO2Si2/c1-30(2,3)38(9,10)36-25-16-21-33(8)28-18-20-32(7)27(14-15-29(32)37-39(11,12)31(4,5)6)26(28)17-22-34(33,24-25)19-13-23-35/h18,25-27,29H,13-17,19-22,24H2,1-12H3/t25-,26-,27-,29-,32-,33+,34+/m0/s1
InChIKeySFODKXOKUHOELC-CYCFYEPRSA-N
MW572.04 g/mol
LogP10.40
Rot. Bonds6

About 3-[(3S,5S,8S,10S,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-yl]propanenitrile

3-[(3S,5S,8S,10S,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-yl]propanenitrile (PubChem CID 15481973) has the molecular formula C34H61NO2Si2 and a molecular weight of 572.04 g/mol. Its IUPAC name is 3-[(3S,5S,8S,10S,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[(3S,5S,8S,10S,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-yl]propanenitrile
PubChem CID15481973
Molecular FormulaC34H61NO2Si2
Molecular Weight572.04 g/mol
Exact Mass571.42
IUPAC Name3-[(3S,5S,8S,10S,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-yl]propanenitrile
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]4[C@@H]3CC[C@]2(CCC#N)C1
InChIInChI=1S/C34H61NO2Si2/c1-30(2,3)38(9,10)36-25-16-21-33(8)28-18-20-32(7)27(14-15-29(32)37-39(11,12)31(4,5)6)26(28)17-22-34(33,24-25)19-13-23-35/h18,25-27,29H,13-17,19-22,24H2,1-12H3/t25-,26-,27-,29-,32-,33+,34+/m0/s1
InChIKeySFODKXOKUHOELC-CYCFYEPRSA-N
XLogP10.40
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.04
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(3S,5S,8S,10S,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-yl]propanenitrile with MolForge

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Related Compounds

Silane, [[(3beta,17beta)-androst-5-ene-3,17-diyl]bis(oxy)]bis[(1,1-dimethylethyl)dimethyl-
CID 22296982
Silane, [[(3beta,17beta)-androst-5-ene-3,17-diyl]bis(oxy)]bis[dimethyl-2-propenyl-
CID 22296940
5-Androsten-3beta,17beta-diol, VDMS
CID 91751739
(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
tert-butyl-[(2R,6R)-6-[(3S,5S,9R,10S,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-dimethylsilane
CID 135011877
(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
(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
5-alpha-Androst-9(11)-ene-3-alpha,17-beta-diol, TMS
CID 91748974
Androst-5-en-2A,17A-diol, TMS
CID 91753791
(10,13-dimethyl-11-trimethylsilyloxy-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)oxy-trimethylsilane
CID 552474
tert-butyl-[[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
CID 554948
[3-[dimethyl(prop-2-enyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-dimethyl-prop-2-enylsilane
CID 634995

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5S,8S,10S,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-yl]propanenitrile?
The IUPAC name of 3-[(3S,5S,8S,10S,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-yl]propanenitrile (CID 15481973) is 3-[(3S,5S,8S,10S,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-yl]propanenitrile.
What is the SMILES notation for 3-[(3S,5S,8S,10S,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-yl]propanenitrile?
The canonical SMILES for 3-[(3S,5S,8S,10S,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-yl]propanenitrile is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]4[C@@H]3CC[C@]2(CCC#N)C1.
What is the InChIKey of 3-[(3S,5S,8S,10S,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-yl]propanenitrile?
The InChIKey is SFODKXOKUHOELC-CYCFYEPRSA-N. The full InChI is InChI=1S/C34H61NO2Si2/c1-30(2,3)38(9,10)36-25-16-21-33(8)28-18-20-32(7)27(14-15-29(32)37-39(11,12)31(4,5)6)26(28)17-22-34(33,24-25)19-13-23-35/h18,25-27,29H,13-17,19-22,24H2,1-12H3/t25-,26-,27-,29-,32-,33+,34+/m0/s1.
What are the key properties of 3-[(3S,5S,8S,10S,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-yl]propanenitrile?
3-[(3S,5S,8S,10S,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-yl]propanenitrile has a molecular weight of 572.04 g/mol, XLogP of 10.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5S,8S,10S,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-yl]propanenitrile is sourced from PubChem (CID 15481973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).