[(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-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

C48H80O6SSi2 — CID 18652397

About [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-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

[(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-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 18652397) has the molecular formula C48H80O6SSi2 and a molecular weight of 841.40 g/mol. Its IUPAC name is [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-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: [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-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: 18652397
• Molecular Formula: C48H80O6SSi2
• Molecular Weight: 841.40 g/mol
• Exact Mass: 840.52
• IUPAC Name: [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-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
• SMILES: C[C@H](C(CCC1(C)COC(C)(C)O1)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C48H80O6SSi2/c1-33(41(55(49,50)36-20-18-17-19-21-36)27-28-46(10)32-51-45(8,9)54-46)38-24-25-39-37-23-22-34-30-35(52-56(13,14)43(2,3)4)31-42(53-57(15,16)44(5,6)7)48(34,12)40(37)26-29-47(38,39)11/h17-23,33,35,38-42H,24-32H2,1-16H3/t33-,35+,38+,39-,40-,41?,42-,46?,47+,48-/m0/s1
• InChIKey: VPNJREWYUPHRSI-RFVTXUGPSA-N
• XLogP: 12.68
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.40
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-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 [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-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 18652397) is [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-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 [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-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 [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-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 C[C@H](C(CCC1(C)COC(C)(C)O1)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-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 VPNJREWYUPHRSI-RFVTXUGPSA-N. The full InChI is InChI=1S/C48H80O6SSi2/c1-33(41(55(49,50)36-20-18-17-19-21-36)27-28-46(10)32-51-45(8,9)54-46)38-24-25-39-37-23-22-34-30-35(52-56(13,14)43(2,3)4)31-42(53-57(15,16)44(5,6)7)48(34,12)40(37)26-29-47(38,39)11/h17-23,33,35,38-42H,24-32H2,1-16H3/t33-,35+,38+,39-,40-,41?,42-,46?,47+,48-/m0/s1.

What are the key properties of [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-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?

[(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-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 841.40 g/mol, XLogP of 12.68, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-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 18652397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).