3-[[(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-methylpropane-1,2-diol

C31H52O3SSi — CID 57281233

IUPAC3-[[(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-methylpropane-1,2-diol
SMILESCCC1=CC[C@H]2C3=CC=C4CC(SCC(C)(O)CO)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H52O3SSi/c1-10-21-12-14-25-24-13-11-22-17-23(35-20-29(5,33)19-32)18-27(34-36(8,9)28(2,3)4)31(22,7)26(24)15-16-30(21,25)6/h11-13,23,25-27,32-33H,10,14-20H2,1-9H3/t23?,25-,26-,27?,29?,30+,31-/m0/s1
InChIKeyWMQLMUJNDAIYQV-UOQITZIXSA-N
MW532.91 g/mol
LogP7.66
Rot. Bonds7

About 3-[[(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-methylpropane-1,2-diol

3-[[(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-methylpropane-1,2-diol (PubChem CID 57281233) has the molecular formula C31H52O3SSi and a molecular weight of 532.91 g/mol. Its IUPAC name is 3-[[(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-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-[[(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-methylpropane-1,2-diol
PubChem CID57281233
Molecular FormulaC31H52O3SSi
Molecular Weight532.91 g/mol
Exact Mass532.34
IUPAC Name3-[[(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-methylpropane-1,2-diol
SMILESCCC1=CC[C@H]2C3=CC=C4CC(SCC(C)(O)CO)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H52O3SSi/c1-10-21-12-14-25-24-13-11-22-17-23(35-20-29(5,33)19-32)18-27(34-36(8,9)28(2,3)4)31(22,7)26(24)15-16-30(21,25)6/h11-13,23,25-27,32-33H,10,14-20H2,1-9H3/t23?,25-,26-,27?,29?,30+,31-/m0/s1
InChIKeyWMQLMUJNDAIYQV-UOQITZIXSA-N
XLogP7.66
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.91
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[(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-methylpropane-1,2-diol 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 3-[[(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-methylpropane-1,2-diol?
The IUPAC name of 3-[[(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-methylpropane-1,2-diol (CID 57281233) is 3-[[(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-methylpropane-1,2-diol.
What is the SMILES notation for 3-[[(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-methylpropane-1,2-diol?
The canonical SMILES for 3-[[(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-methylpropane-1,2-diol is CCC1=CC[C@H]2C3=CC=C4CC(SCC(C)(O)CO)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 3-[[(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-methylpropane-1,2-diol?
The InChIKey is WMQLMUJNDAIYQV-UOQITZIXSA-N. The full InChI is InChI=1S/C31H52O3SSi/c1-10-21-12-14-25-24-13-11-22-17-23(35-20-29(5,33)19-32)18-27(34-36(8,9)28(2,3)4)31(22,7)26(24)15-16-30(21,25)6/h11-13,23,25-27,32-33H,10,14-20H2,1-9H3/t23?,25-,26-,27?,29?,30+,31-/m0/s1.
What are the key properties of 3-[[(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-methylpropane-1,2-diol?
3-[[(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-methylpropane-1,2-diol has a molecular weight of 532.91 g/mol, XLogP of 7.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(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-methylpropane-1,2-diol is sourced from PubChem (CID 57281233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).