tert-butyl-[[(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(methylidene-oxo-phenyl-λ6-sulfanyl)propan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane

C35H54O2SSi — CID 59760978

About tert-butyl-[[(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(methylidene-oxo-phenyl-λ6-sulfanyl)propan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane

tert-butyl-[[(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(methylidene-oxo-phenyl-λ6-sulfanyl)propan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane (PubChem CID 59760978) has the molecular formula C35H54O2SSi and a molecular weight of 566.97 g/mol. Its IUPAC name is tert-butyl-[[(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(methylidene-oxo-phenyl-λ6-sulfanyl)propan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[[(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(methylidene-oxo-phenyl-λ6-sulfanyl)propan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
• PubChem CID: 59760978
• Molecular Formula: C35H54O2SSi
• Molecular Weight: 566.97 g/mol
• Exact Mass: 566.36
• IUPAC Name: tert-butyl-[[(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(methylidene-oxo-phenyl-λ6-sulfanyl)propan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
• SMILES: C=S(=O)(C[C@H](C)[C@H]1CC[C@H]2C3=CC=C4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccccc1
• InChI: InChI=1S/C35H54O2SSi/c1-25(24-38(7,36)28-13-11-10-12-14-28)30-17-18-31-29-16-15-26-23-27(37-39(8,9)33(2,3)4)19-21-34(26,5)32(29)20-22-35(30,31)6/h10-16,25,27,30-32H,7,17-24H2,1-6,8-9H3/t25-,27?,30+,31-,32-,34-,35+,38?/m0/s1
• InChIKey: FYGDHSCPVNJSHR-XJPKTXOXSA-N
• XLogP: 9.29
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.97
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(methylidene-oxo-phenyl-λ6-sulfanyl)propan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?

The IUPAC name of tert-butyl-[[(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(methylidene-oxo-phenyl-λ6-sulfanyl)propan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane (CID 59760978) is tert-butyl-[[(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(methylidene-oxo-phenyl-λ6-sulfanyl)propan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[[(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(methylidene-oxo-phenyl-λ6-sulfanyl)propan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[[(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(methylidene-oxo-phenyl-λ6-sulfanyl)propan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane is C=S(=O)(C[C@H](C)[C@H]1CC[C@H]2C3=CC=C4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccccc1.

What is the InChIKey of tert-butyl-[[(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(methylidene-oxo-phenyl-λ6-sulfanyl)propan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?

The InChIKey is FYGDHSCPVNJSHR-XJPKTXOXSA-N. The full InChI is InChI=1S/C35H54O2SSi/c1-25(24-38(7,36)28-13-11-10-12-14-28)30-17-18-31-29-16-15-26-23-27(37-39(8,9)33(2,3)4)19-21-34(26,5)32(29)20-22-35(30,31)6/h10-16,25,27,30-32H,7,17-24H2,1-6,8-9H3/t25-,27?,30+,31-,32-,34-,35+,38?/m0/s1.

What are the key properties of tert-butyl-[[(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(methylidene-oxo-phenyl-λ6-sulfanyl)propan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?

tert-butyl-[[(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(methylidene-oxo-phenyl-λ6-sulfanyl)propan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane has a molecular weight of 566.97 g/mol, XLogP of 9.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(methylidene-oxo-phenyl-λ6-sulfanyl)propan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane is sourced from PubChem (CID 59760978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).