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

C39H70O3SSi2 — CID 57046104

IUPAC5-[[(9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methyl-2-triethylsilyloxypentan-1-ol
SMILESCCC1=CC[C@H]2C3=CC=C4CC(SCCCC(C)(CO)O[Si](CC)(CC)CC)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C39H70O3SSi2/c1-13-29-19-21-33-32-20-18-30-26-31(43-25-17-23-37(8,28-40)42-45(14-2,15-3)16-4)27-35(41-44(11,12)36(5,6)7)39(30,10)34(32)22-24-38(29,33)9/h18-20,31,33-35,40H,13-17,21-28H2,1-12H3/t31?,33-,34-,35?,37?,38+,39-/m0/s1
InChIKeyPEUGQKNPERJWPH-GHIMJNFZSA-N
MW675.22 g/mol
LogP11.47
Rot. Bonds14

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

5-[[(9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methyl-2-triethylsilyloxypentan-1-ol (PubChem CID 57046104) has the molecular formula C39H70O3SSi2 and a molecular weight of 675.22 g/mol. Its IUPAC name is 5-[[(9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methyl-2-triethylsilyloxypentan-1-ol.

Molecular Properties

Compound Name5-[[(9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methyl-2-triethylsilyloxypentan-1-ol
PubChem CID57046104
Molecular FormulaC39H70O3SSi2
Molecular Weight675.22 g/mol
Exact Mass674.46
IUPAC Name5-[[(9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methyl-2-triethylsilyloxypentan-1-ol
SMILESCCC1=CC[C@H]2C3=CC=C4CC(SCCCC(C)(CO)O[Si](CC)(CC)CC)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C39H70O3SSi2/c1-13-29-19-21-33-32-20-18-30-26-31(43-25-17-23-37(8,28-40)42-45(14-2,15-3)16-4)27-35(41-44(11,12)36(5,6)7)39(30,10)34(32)22-24-38(29,33)9/h18-20,31,33-35,40H,13-17,21-28H2,1-12H3/t31?,33-,34-,35?,37?,38+,39-/m0/s1
InChIKeyPEUGQKNPERJWPH-GHIMJNFZSA-N
XLogP11.47
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.22
LogP ≤ 511.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1alpha-(tert-butyldimethylsilyloxy)-3beta-hydroxy-20(S)-(3-hydroxy-3-methylbutylthio)pregna-5,7,16-triene
CID 12019513
1alpha-(tert-butyldimethylsilyloxy)-3beta-hydroxy-20(S)-(4-methyl-4-triethylsilyloxypentylthio)pregna-5,7,16-triene
CID 12019514
1alpha-(tert-Butyldimethylsilyloxy)-3beta-hydroxy-20(S)-(5-hydroxy-5-methyihexylthio)pregna-5,7,16-triene
CID 12019515
1alpha-(tert-Butyldimethylsilyloxy)-3beta-hydroxy-20(S)-(2-hydroxy-2-methylpropylthio)pregna-5,7,16-triene
CID 12019516
1alpha-(tert-butyldimethylsilyloxy)-3beta-hydroxy-20(S)-(3-ethyl-3-hydroxypentylthio)pregna-5,7,16-triene
CID 12019517
1alpha-(tert-butyldimethylsilyloxy)-3beta-hydroxy-20(S)-(4-ethyl-4-hydroxyhexylthio)pregna-5,7,16-triene
CID 12019518
1alpha-(tert-butyldimethylsilyloxy)-3beta-hydroxy-20(S)-(4-hydroxy-4-methyl-2-pentynylthio)pregna-5,7,16-triene
CID 12020042
1alpha-(tert-butyidimethylsilyloxy)-3beta-hydroxy-20(S)-{(E)-4-hydroxy-4-methyl-2-pentenylthio}pregna-5,7,16-triene
CID 12020043
1alpha-(tert-butyldimethylsilyloxy)-3beta-hydroxy-20(S)-(4-ethyl-4-hydroxy-2-hexynylthio)pregna-5,7,16-triene
CID 12020045
1alpha-(tert-butyldimethylsilyloxy)-3beta-hydroxy-20(S)-{(E)-4-ethyl-4-hydroxy-2-hexenylthio}pregna-5,7,16-triene
CID 12020046
1alpha,3beta-bis(tert-butyldimethylsilyloxy)-20(S)-(3-ethyl-2(S)-hydroxypentyl-thio}pregna-5,7,16-triene
CID 12020093
1alpha,3beta-bis(tert-butyldimethylsilyloxy)-20(S)-{3-ethyl-2(R)-hydroxypentyl-thio}pregna-5,7,16-triene
CID 12020094

Frequently Asked Questions

What is the IUPAC name of 5-[[(9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methyl-2-triethylsilyloxypentan-1-ol?
The IUPAC name of 5-[[(9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methyl-2-triethylsilyloxypentan-1-ol (CID 57046104) is 5-[[(9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methyl-2-triethylsilyloxypentan-1-ol.
What is the SMILES notation for 5-[[(9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methyl-2-triethylsilyloxypentan-1-ol?
The canonical SMILES for 5-[[(9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methyl-2-triethylsilyloxypentan-1-ol is CCC1=CC[C@H]2C3=CC=C4CC(SCCCC(C)(CO)O[Si](CC)(CC)CC)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 5-[[(9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methyl-2-triethylsilyloxypentan-1-ol?
The InChIKey is PEUGQKNPERJWPH-GHIMJNFZSA-N. The full InChI is InChI=1S/C39H70O3SSi2/c1-13-29-19-21-33-32-20-18-30-26-31(43-25-17-23-37(8,28-40)42-45(14-2,15-3)16-4)27-35(41-44(11,12)36(5,6)7)39(30,10)34(32)22-24-38(29,33)9/h18-20,31,33-35,40H,13-17,21-28H2,1-12H3/t31?,33-,34-,35?,37?,38+,39-/m0/s1.
What are the key properties of 5-[[(9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methyl-2-triethylsilyloxypentan-1-ol?
5-[[(9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methyl-2-triethylsilyloxypentan-1-ol has a molecular weight of 675.22 g/mol, XLogP of 11.47, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methyl-2-triethylsilyloxypentan-1-ol is sourced from PubChem (CID 57046104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).