1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethylpentan-3-ol

C47H88O4S2Si2 — CID 57315356

About 1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethylpentan-3-ol

1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethylpentan-3-ol (PubChem CID 57315356) has the molecular formula C47H88O4S2Si2 and a molecular weight of 837.52 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethylpentan-3-ol.

Molecular Properties

• Compound Name: 1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethylpentan-3-ol
• PubChem CID: 57315356
• Molecular Formula: C47H88O4S2Si2
• Molecular Weight: 837.52 g/mol
• Exact Mass: 836.57
• IUPAC Name: 1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethylpentan-3-ol
• SMILES: CC[C@H]1CC[C@H]2C3=CC=C4CC(SCCC(O)(CC)CCO[Si](C)(C)C(C)(C)C)CC(SCCC(O)(CC)CCO[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C47H88O4S2Si2/c1-16-35-20-22-39-38-21-19-36-33-37(52-31-27-46(48,17-2)25-29-50-54(12,13)42(4,5)6)34-41(45(36,11)40(38)23-24-44(35,39)10)53-32-28-47(49,18-3)26-30-51-55(14,15)43(7,8)9/h19,21,35,37,39-41,48-49H,16-18,20,22-34H2,1-15H3/t35-,37?,39-,40-,41?,44+,45-,46?,47?/m0/s1
• InChIKey: JLPPNQROZPQRHC-PCEXZHFJSA-N
• XLogP: 13.60
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.52
LogP ≤ 5	13.60
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-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethylpentan-3-ol?

The IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethylpentan-3-ol (CID 57315356) is 1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethylpentan-3-ol.

What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethylpentan-3-ol?

The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethylpentan-3-ol is CC[C@H]1CC[C@H]2C3=CC=C4CC(SCCC(O)(CC)CCO[Si](C)(C)C(C)(C)C)CC(SCCC(O)(CC)CCO[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-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethylpentan-3-ol?

The InChIKey is JLPPNQROZPQRHC-PCEXZHFJSA-N. The full InChI is InChI=1S/C47H88O4S2Si2/c1-16-35-20-22-39-38-21-19-36-33-37(52-31-27-46(48,17-2)25-29-50-54(12,13)42(4,5)6)34-41(45(36,11)40(38)23-24-44(35,39)10)53-32-28-47(49,18-3)26-30-51-55(14,15)43(7,8)9/h19,21,35,37,39-41,48-49H,16-18,20,22-34H2,1-15H3/t35-,37?,39-,40-,41?,44+,45-,46?,47?/m0/s1.

What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethylpentan-3-ol?

1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethylpentan-3-ol has a molecular weight of 837.52 g/mol, XLogP of 13.60, 19 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-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethylpentan-3-ol is sourced from PubChem (CID 57315356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).