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

C40H66O4SSi2 — CID 57309466

IUPAC[(9S,10R,13R,14R,17R)-17-[1-(benzenesulfonyl)propan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2C3=CC=C4CC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C40H66O4SSi2/c1-28(27-45(41,42)31-17-15-14-16-18-31)33-21-22-34-32-20-19-29-25-30(43-46(10,11)37(2,3)4)26-36(44-47(12,13)38(5,6)7)40(29,9)35(32)23-24-39(33,34)8/h14-20,28,30,33-36H,21-27H2,1-13H3/t28?,30?,33-,34+,35+,36?,39-,40+/m1/s1
InChIKeyVKYOVIKYRJHEOJ-UNFFGULOSA-N
MW699.20 g/mol
LogP10.99
Rot. Bonds8

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

[(9S,10R,13R,14R,17R)-17-[1-(benzenesulfonyl)propan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 57309466) has the molecular formula C40H66O4SSi2 and a molecular weight of 699.20 g/mol. Its IUPAC name is [(9S,10R,13R,14R,17R)-17-[1-(benzenesulfonyl)propan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(9S,10R,13R,14R,17R)-17-[1-(benzenesulfonyl)propan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID57309466
Molecular FormulaC40H66O4SSi2
Molecular Weight699.20 g/mol
Exact Mass698.42
IUPAC Name[(9S,10R,13R,14R,17R)-17-[1-(benzenesulfonyl)propan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2C3=CC=C4CC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C40H66O4SSi2/c1-28(27-45(41,42)31-17-15-14-16-18-31)33-21-22-34-32-20-19-29-25-30(43-46(10,11)37(2,3)4)26-36(44-47(12,13)38(5,6)7)40(29,9)35(32)23-24-39(33,34)8/h14-20,28,30,33-36H,21-27H2,1-13H3/t28?,30?,33-,34+,35+,36?,39-,40+/m1/s1
InChIKeyVKYOVIKYRJHEOJ-UNFFGULOSA-N
XLogP10.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.20
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(9S,10R,13R,14R,17R)-17-[1-(benzenesulfonyl)propan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9S,10R,13R,14R,17R)-17-[1-(benzenesulfonyl)propan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(9S,10R,13R,14R,17R)-17-[1-(benzenesulfonyl)propan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane (CID 57309466) is [(9S,10R,13R,14R,17R)-17-[1-(benzenesulfonyl)propan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(9S,10R,13R,14R,17R)-17-[1-(benzenesulfonyl)propan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(9S,10R,13R,14R,17R)-17-[1-(benzenesulfonyl)propan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane is CC(CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2C3=CC=C4CC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(9S,10R,13R,14R,17R)-17-[1-(benzenesulfonyl)propan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is VKYOVIKYRJHEOJ-UNFFGULOSA-N. The full InChI is InChI=1S/C40H66O4SSi2/c1-28(27-45(41,42)31-17-15-14-16-18-31)33-21-22-34-32-20-19-29-25-30(43-46(10,11)37(2,3)4)26-36(44-47(12,13)38(5,6)7)40(29,9)35(32)23-24-39(33,34)8/h14-20,28,30,33-36H,21-27H2,1-13H3/t28?,30?,33-,34+,35+,36?,39-,40+/m1/s1.
What are the key properties of [(9S,10R,13R,14R,17R)-17-[1-(benzenesulfonyl)propan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane?
[(9S,10R,13R,14R,17R)-17-[1-(benzenesulfonyl)propan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 699.20 g/mol, XLogP of 10.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,10R,13R,14R,17R)-17-[1-(benzenesulfonyl)propan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 57309466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).