ethyl (5R)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate

C39H68O4Si2 — CID 12020956

IUPACethyl (5R)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate
SMILESCCOC(=O)CCC[C@@H](C)C1=CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C39H68O4Si2/c1-15-41-35(40)18-16-17-27(2)31-21-22-32-30-20-19-28-25-29(42-44(11,12)36(3,4)5)26-34(43-45(13,14)37(6,7)8)39(28,10)33(30)23-24-38(31,32)9/h19-21,27,29,32-34H,15-18,22-26H2,1-14H3/t27-,29-,32+,33+,34+,38-,39+/m1/s1
InChIKeyGQBNRNKTVPQQNM-WQYDCIGMSA-N
MW657.14 g/mol
LogP11.17
Rot. Bonds10

About ethyl (5R)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate

ethyl (5R)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate (PubChem CID 12020956) has the molecular formula C39H68O4Si2 and a molecular weight of 657.14 g/mol. Its IUPAC name is ethyl (5R)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate.

Molecular Properties

Compound Nameethyl (5R)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate
PubChem CID12020956
Molecular FormulaC39H68O4Si2
Molecular Weight657.14 g/mol
Exact Mass656.47
IUPAC Nameethyl (5R)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate
SMILESCCOC(=O)CCC[C@@H](C)C1=CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C39H68O4Si2/c1-15-41-35(40)18-16-17-27(2)31-21-22-32-30-20-19-28-25-29(42-44(11,12)36(3,4)5)26-34(43-45(13,14)37(6,7)8)39(28,10)33(30)23-24-38(31,32)9/h19-21,27,29,32-34H,15-18,22-26H2,1-14H3/t27-,29-,32+,33+,34+,38-,39+/m1/s1
InChIKeyGQBNRNKTVPQQNM-WQYDCIGMSA-N
XLogP11.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.14
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (5R)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate with MolForge

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Related Compounds

4-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]butan-2-one
CID 10722683
1alpha,3beta-Bis(t-butyldimethylsilyloxy)-17-oxoandrosta-5,7-diene
CID 14304771
(1alpha,3beta)-1,3-Bis(((1,1-dimethylethyl)dimethylsilyl)oxy)androst-5-en-17-one
CID 15177948
ethyl 3-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]propanoate
CID 134990412
methyl (2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoate
CID 88451828
(5R)-ethyl 5-((1R,3aS,7aR)-4-((E)-2-((3S,5R)-3,5-bis(tert-butyldimethylsilyloxy)-2-methylenecyclohexylidene)ethyl)-7a-methyloctahydro-1H-inden-1-yl)hexanoate
CID 10675845
15b-(4-Acetoxybutyl)-3b-(t-butyldimethyl-silyloxy)androst-5-en-17-one
CID 12149929
ethyl (1'S,2'S,3'S,9'R,10'R,13'S,14'S)-6'-[tert-butyl(dimethyl)silyl]oxy-14'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,15'-tetracyclo[7.4.1.110,13.02,7]pentadeca-6,11-diene]-3'-carboxylate
CID 146020459
(3aR,5aR,6S,8S,9aR,9bR)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-5,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one
CID 166441854
ethyl (2R,5R)-5-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-fluoro-3-hydroxy-2-methylhexanoate
CID 10055567
ethyl (E,2R,5R)-5-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-fluoro-2-methylhex-3-enoate
CID 10101151
ethyl (E,2S,5R)-5-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-fluoro-2-methylhex-3-enoate
CID 10484769

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate?
The IUPAC name of ethyl (5R)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate (CID 12020956) is ethyl (5R)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate.
What is the SMILES notation for ethyl (5R)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate?
The canonical SMILES for ethyl (5R)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate is CCOC(=O)CCC[C@@H](C)C1=CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of ethyl (5R)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate?
The InChIKey is GQBNRNKTVPQQNM-WQYDCIGMSA-N. The full InChI is InChI=1S/C39H68O4Si2/c1-15-41-35(40)18-16-17-27(2)31-21-22-32-30-20-19-28-25-29(42-44(11,12)36(3,4)5)26-34(43-45(13,14)37(6,7)8)39(28,10)33(30)23-24-38(31,32)9/h19-21,27,29,32-34H,15-18,22-26H2,1-14H3/t27-,29-,32+,33+,34+,38-,39+/m1/s1.
What are the key properties of ethyl (5R)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate?
ethyl (5R)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate has a molecular weight of 657.14 g/mol, XLogP of 11.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate is sourced from PubChem (CID 12020956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).