[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-pent-4-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane

C50H94O3Si3 — CID 10629300

IUPAC[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-pent-4-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane
SMILESC=CCCC[C@@H]1[C@H](O[Si](CC)(CC)CC)CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)CCCC(C)(C)O[Si](CC)(CC)CC)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C50H94O3Si3/c1-16-26-27-30-42-46(51-54(17-2,18-3)19-4)38-40-31-32-41-44-34-33-43(39(11)29-28-36-48(12,13)53-56(23-8,24-9)25-10)49(44,14)37-35-45(41)50(40,15)47(42)52-55(20-5,21-6)22-7/h16,31-32,39,42-47H,1,17-30,33-38H2,2-15H3/t39-,42-,43-,44+,45+,46-,47+,49-,50+/m1/s1
InChIKeyIZHDSPSKGAIXEG-QGAFYASMSA-N
MW827.56 g/mol
LogP16.07
Rot. Bonds24

About [(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-pent-4-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane

[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-pent-4-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane (PubChem CID 10629300) has the molecular formula C50H94O3Si3 and a molecular weight of 827.56 g/mol. Its IUPAC name is [(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-pent-4-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-pent-4-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane
PubChem CID10629300
Molecular FormulaC50H94O3Si3
Molecular Weight827.56 g/mol
Exact Mass826.65
IUPAC Name[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-pent-4-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane
SMILESC=CCCC[C@@H]1[C@H](O[Si](CC)(CC)CC)CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)CCCC(C)(C)O[Si](CC)(CC)CC)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C50H94O3Si3/c1-16-26-27-30-42-46(51-54(17-2,18-3)19-4)38-40-31-32-41-44-34-33-43(39(11)29-28-36-48(12,13)53-56(23-8,24-9)25-10)49(44,14)37-35-45(41)50(40,15)47(42)52-55(20-5,21-6)22-7/h16,31-32,39,42-47H,1,17-30,33-38H2,2-15H3/t39-,42-,43-,44+,45+,46-,47+,49-,50+/m1/s1
InChIKeyIZHDSPSKGAIXEG-QGAFYASMSA-N
XLogP16.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.56
LogP ≤ 516.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-pent-4-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-pent-4-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane?
The IUPAC name of [(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-pent-4-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane (CID 10629300) is [(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-pent-4-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane.
What is the SMILES notation for [(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-pent-4-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane?
The canonical SMILES for [(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-pent-4-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane is C=CCCC[C@@H]1[C@H](O[Si](CC)(CC)CC)CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)CCCC(C)(C)O[Si](CC)(CC)CC)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@H]1O[Si](CC)(CC)CC.
What is the InChIKey of [(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-pent-4-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane?
The InChIKey is IZHDSPSKGAIXEG-QGAFYASMSA-N. The full InChI is InChI=1S/C50H94O3Si3/c1-16-26-27-30-42-46(51-54(17-2,18-3)19-4)38-40-31-32-41-44-34-33-43(39(11)29-28-36-48(12,13)53-56(23-8,24-9)25-10)49(44,14)37-35-45(41)50(40,15)47(42)52-55(20-5,21-6)22-7/h16,31-32,39,42-47H,1,17-30,33-38H2,2-15H3/t39-,42-,43-,44+,45+,46-,47+,49-,50+/m1/s1.
What are the key properties of [(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-pent-4-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane?
[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-pent-4-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane has a molecular weight of 827.56 g/mol, XLogP of 16.07, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2-pent-4-enyl-1-triethylsilyloxy-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane is sourced from PubChem (CID 10629300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).