4-[[(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-methylbutane-1,2-diol

C32H54O3SSi — CID 57073322

IUPAC4-[[(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-methylbutane-1,2-diol
SMILESCCC1=CC[C@H]2C3=CC=C4CC(SCCC(C)(O)CO)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H54O3SSi/c1-10-22-12-14-26-25-13-11-23-19-24(36-18-17-30(5,34)21-33)20-28(35-37(8,9)29(2,3)4)32(23,7)27(25)15-16-31(22,26)6/h11-13,24,26-28,33-34H,10,14-21H2,1-9H3/t24?,26-,27-,28?,30?,31+,32-/m0/s1
InChIKeyATIRBZVJMAUSAI-RSVYONAWSA-N
MW546.93 g/mol
LogP8.05
Rot. Bonds8

About 4-[[(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-methylbutane-1,2-diol

4-[[(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-methylbutane-1,2-diol (PubChem CID 57073322) has the molecular formula C32H54O3SSi and a molecular weight of 546.93 g/mol. Its IUPAC name is 4-[[(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-methylbutane-1,2-diol.

Molecular Properties

Compound Name4-[[(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-methylbutane-1,2-diol
PubChem CID57073322
Molecular FormulaC32H54O3SSi
Molecular Weight546.93 g/mol
Exact Mass546.36
IUPAC Name4-[[(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-methylbutane-1,2-diol
SMILESCCC1=CC[C@H]2C3=CC=C4CC(SCCC(C)(O)CO)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H54O3SSi/c1-10-22-12-14-26-25-13-11-23-19-24(36-18-17-30(5,34)21-33)20-28(35-37(8,9)29(2,3)4)32(23,7)27(25)15-16-31(22,26)6/h11-13,24,26-28,33-34H,10,14-21H2,1-9H3/t24?,26-,27-,28?,30?,31+,32-/m0/s1
InChIKeyATIRBZVJMAUSAI-RSVYONAWSA-N
XLogP8.05
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.93
LogP ≤ 58.05
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 4-[[(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-methylbutane-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 4-[[(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-methylbutane-1,2-diol?
The IUPAC name of 4-[[(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-methylbutane-1,2-diol (CID 57073322) is 4-[[(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-methylbutane-1,2-diol.
What is the SMILES notation for 4-[[(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-methylbutane-1,2-diol?
The canonical SMILES for 4-[[(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-methylbutane-1,2-diol is CCC1=CC[C@H]2C3=CC=C4CC(SCCC(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 4-[[(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-methylbutane-1,2-diol?
The InChIKey is ATIRBZVJMAUSAI-RSVYONAWSA-N. The full InChI is InChI=1S/C32H54O3SSi/c1-10-22-12-14-26-25-13-11-23-19-24(36-18-17-30(5,34)21-33)20-28(35-37(8,9)29(2,3)4)32(23,7)27(25)15-16-31(22,26)6/h11-13,24,26-28,33-34H,10,14-21H2,1-9H3/t24?,26-,27-,28?,30?,31+,32-/m0/s1.
What are the key properties of 4-[[(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-methylbutane-1,2-diol?
4-[[(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-methylbutane-1,2-diol has a molecular weight of 546.93 g/mol, XLogP of 8.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(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-methylbutane-1,2-diol is sourced from PubChem (CID 57073322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).