(5S,6R,7R,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-17-[(E)-4-hydroxybut-2-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol

C31H56O3Si — CID 174028181

IUPAC(5S,6R,7R,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-17-[(E)-4-hydroxybut-2-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H](C/C=C/CO)CC[C@@H]23)[C@@]2(C)CCC(O[Si](C)(C)C(C)(C)C)C[C@@H]12
InChIInChI=1S/C31H56O3Si/c1-9-23-26-20-22(34-35(7,8)29(2,3)4)15-17-31(26,6)25-16-18-30(5)21(12-10-11-19-32)13-14-24(30)27(25)28(23)33/h10-11,21-28,32-33H,9,12-20H2,1-8H3/b11-10+/t21-,22?,23+,24-,25-,26-,27-,28+,30+,31+/m0/s1
InChIKeyVJQJRLIOSDAPHC-VYDCBXTASA-N
MW504.87 g/mol
LogP7.58
Rot. Bonds6

About (5S,6R,7R,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-17-[(E)-4-hydroxybut-2-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol

(5S,6R,7R,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-17-[(E)-4-hydroxybut-2-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol (PubChem CID 174028181) has the molecular formula C31H56O3Si and a molecular weight of 504.87 g/mol. Its IUPAC name is (5S,6R,7R,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-17-[(E)-4-hydroxybut-2-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol.

Molecular Properties

Compound Name(5S,6R,7R,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-17-[(E)-4-hydroxybut-2-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
PubChem CID174028181
Molecular FormulaC31H56O3Si
Molecular Weight504.87 g/mol
Exact Mass504.40
IUPAC Name(5S,6R,7R,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-17-[(E)-4-hydroxybut-2-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H](C/C=C/CO)CC[C@@H]23)[C@@]2(C)CCC(O[Si](C)(C)C(C)(C)C)C[C@@H]12
InChIInChI=1S/C31H56O3Si/c1-9-23-26-20-22(34-35(7,8)29(2,3)4)15-17-31(26,6)25-16-18-30(5)21(12-10-11-19-32)13-14-24(30)27(25)28(23)33/h10-11,21-28,32-33H,9,12-20H2,1-8H3/b11-10+/t21-,22?,23+,24-,25-,26-,27-,28+,30+,31+/m0/s1
InChIKeyVJQJRLIOSDAPHC-VYDCBXTASA-N
XLogP7.58
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.87
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S,6R,7R,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-17-[(E)-4-hydroxybut-2-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol with MolForge

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Related Compounds

(10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-6,7-diol
CID 54453194
[(3'aS,4'R,5'S,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol
CID 90423477
[(1S,2R,5S)-2-[(1R,3aS,4S,5S,7aR)-4-(hydroxymethyl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]methanol
CID 156695387
3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl N,N-bis(2-hydroxyethyl)carbamate
CID 146221124
3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl N-(2-cyclopropylethyl)carbamate
CID 146221195
(3S,6R,10R,13R,17S)-3-amino-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol
CID 157351276
[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6,17-bis(ethoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
CID 131721281
(3R)-3-[(3R,6R,7R,10S,13R,17R)-3-acetyloxy-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 139317899
ethyl 2-[3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxycarbonylamino]acetate
CID 146221120
3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl N-(trifluoromethylsulfonyl)carbamate
CID 146221186
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
(3S,5S,6R,7R,10S,13R,17R)-17-[(2R)-butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 130196889

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-17-[(E)-4-hydroxybut-2-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?
The IUPAC name of (5S,6R,7R,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-17-[(E)-4-hydroxybut-2-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol (CID 174028181) is (5S,6R,7R,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-17-[(E)-4-hydroxybut-2-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol.
What is the SMILES notation for (5S,6R,7R,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-17-[(E)-4-hydroxybut-2-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?
The canonical SMILES for (5S,6R,7R,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-17-[(E)-4-hydroxybut-2-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H](C/C=C/CO)CC[C@@H]23)[C@@]2(C)CCC(O[Si](C)(C)C(C)(C)C)C[C@@H]12.
What is the InChIKey of (5S,6R,7R,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-17-[(E)-4-hydroxybut-2-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?
The InChIKey is VJQJRLIOSDAPHC-VYDCBXTASA-N. The full InChI is InChI=1S/C31H56O3Si/c1-9-23-26-20-22(34-35(7,8)29(2,3)4)15-17-31(26,6)25-16-18-30(5)21(12-10-11-19-32)13-14-24(30)27(25)28(23)33/h10-11,21-28,32-33H,9,12-20H2,1-8H3/b11-10+/t21-,22?,23+,24-,25-,26-,27-,28+,30+,31+/m0/s1.
What are the key properties of (5S,6R,7R,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-17-[(E)-4-hydroxybut-2-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?
(5S,6R,7R,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-17-[(E)-4-hydroxybut-2-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol has a molecular weight of 504.87 g/mol, XLogP of 7.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-17-[(E)-4-hydroxybut-2-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol is sourced from PubChem (CID 174028181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).