1-[tert-butyl(dimethyl)silyl]oxy-4-[[(9S,10R,13R,14R,17S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylbutan-2-ol

C43H80O4S2Si2 — CID 57292324

About 1-[tert-butyl(dimethyl)silyl]oxy-4-[[(9S,10R,13R,14R,17S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylbutan-2-ol

1-[tert-butyl(dimethyl)silyl]oxy-4-[[(9S,10R,13R,14R,17S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylbutan-2-ol (PubChem CID 57292324) has the molecular formula C43H80O4S2Si2 and a molecular weight of 781.41 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxy-4-[[(9S,10R,13R,14R,17S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: 1-[tert-butyl(dimethyl)silyl]oxy-4-[[(9S,10R,13R,14R,17S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylbutan-2-ol
• PubChem CID: 57292324
• Molecular Formula: C43H80O4S2Si2
• Molecular Weight: 781.41 g/mol
• Exact Mass: 780.50
• IUPAC Name: 1-[tert-butyl(dimethyl)silyl]oxy-4-[[(9S,10R,13R,14R,17S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylbutan-2-ol
• SMILES: CC[C@H]1CC[C@H]2C3=CC=C4CC(SCCC(C)(O)CO[Si](C)(C)C(C)(C)C)CC(SCCC(C)(O)CO[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C43H80O4S2Si2/c1-16-31-18-20-35-34-19-17-32-27-33(48-25-23-40(8,44)29-46-50(12,13)38(2,3)4)28-37(43(32,11)36(34)21-22-42(31,35)10)49-26-24-41(9,45)30-47-51(14,15)39(5,6)7/h17,19,31,33,35-37,44-45H,16,18,20-30H2,1-15H3/t31-,33?,35-,36-,37?,40?,41?,42+,43-/m0/s1
• InChIKey: XQZCEBUCSJPLPZ-FGQBGSMPSA-N
• XLogP: 12.03
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.41
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	2
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 1-[tert-butyl(dimethyl)silyl]oxy-4-[[(9S,10R,13R,14R,17S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylbutan-2-ol?

The IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-4-[[(9S,10R,13R,14R,17S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylbutan-2-ol (CID 57292324) is 1-[tert-butyl(dimethyl)silyl]oxy-4-[[(9S,10R,13R,14R,17S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylbutan-2-ol.

What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxy-4-[[(9S,10R,13R,14R,17S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylbutan-2-ol?

The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]oxy-4-[[(9S,10R,13R,14R,17S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylbutan-2-ol is CC[C@H]1CC[C@H]2C3=CC=C4CC(SCCC(C)(O)CO[Si](C)(C)C(C)(C)C)CC(SCCC(C)(O)CO[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]oxy-4-[[(9S,10R,13R,14R,17S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylbutan-2-ol?

The InChIKey is XQZCEBUCSJPLPZ-FGQBGSMPSA-N. The full InChI is InChI=1S/C43H80O4S2Si2/c1-16-31-18-20-35-34-19-17-32-27-33(48-25-23-40(8,44)29-46-50(12,13)38(2,3)4)28-37(43(32,11)36(34)21-22-42(31,35)10)49-26-24-41(9,45)30-47-51(14,15)39(5,6)7/h17,19,31,33,35-37,44-45H,16,18,20-30H2,1-15H3/t31-,33?,35-,36-,37?,40?,41?,42+,43-/m0/s1.

What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxy-4-[[(9S,10R,13R,14R,17S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylbutan-2-ol?

1-[tert-butyl(dimethyl)silyl]oxy-4-[[(9S,10R,13R,14R,17S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylbutan-2-ol has a molecular weight of 781.41 g/mol, XLogP of 12.03, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[tert-butyl(dimethyl)silyl]oxy-4-[[(9S,10R,13R,14R,17S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylbutan-2-ol is sourced from PubChem (CID 57292324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).