O-[(1R)-1-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] methylsulfanylmethanethioate

C30H54O3S2Si — CID 10918701

About O-[(1R)-1-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] methylsulfanylmethanethioate

O-[(1R)-1-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] methylsulfanylmethanethioate (PubChem CID 10918701) has the molecular formula C30H54O3S2Si and a molecular weight of 554.98 g/mol. Its IUPAC name is O-[(1R)-1-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] methylsulfanylmethanethioate.

Molecular Properties

• Compound Name: O-[(1R)-1-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] methylsulfanylmethanethioate
• PubChem CID: 10918701
• Molecular Formula: C30H54O3S2Si
• Molecular Weight: 554.98 g/mol
• Exact Mass: 554.33
• IUPAC Name: O-[(1R)-1-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] methylsulfanylmethanethioate
• SMILES: CC[C@@H](OC(=S)SC)[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C30H54O3S2Si/c1-10-25(32-26(34)35-7)24-15-18-30(31)23-12-11-20-19-21(33-36(8,9)27(2,3)4)13-16-28(20,5)22(23)14-17-29(24,30)6/h20-25,31H,10-19H2,1-9H3/t20-,21+,22+,23-,24-,25-,28+,29-,30+/m1/s1
• InChIKey: XYJCBJNFDADAGH-QLKZCGCHSA-N
• XLogP: 8.59
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.98
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 O-[(1R)-1-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] methylsulfanylmethanethioate?

The IUPAC name of O-[(1R)-1-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] methylsulfanylmethanethioate (CID 10918701) is O-[(1R)-1-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] methylsulfanylmethanethioate.

What is the SMILES notation for O-[(1R)-1-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] methylsulfanylmethanethioate?

The canonical SMILES for O-[(1R)-1-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] methylsulfanylmethanethioate is CC[C@@H](OC(=S)SC)[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of O-[(1R)-1-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] methylsulfanylmethanethioate?

The InChIKey is XYJCBJNFDADAGH-QLKZCGCHSA-N. The full InChI is InChI=1S/C30H54O3S2Si/c1-10-25(32-26(34)35-7)24-15-18-30(31)23-12-11-20-19-21(33-36(8,9)27(2,3)4)13-16-28(20,5)22(23)14-17-29(24,30)6/h20-25,31H,10-19H2,1-9H3/t20-,21+,22+,23-,24-,25-,28+,29-,30+/m1/s1.

What are the key properties of O-[(1R)-1-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] methylsulfanylmethanethioate?

O-[(1R)-1-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] methylsulfanylmethanethioate has a molecular weight of 554.98 g/mol, XLogP of 8.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for O-[(1R)-1-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl] methylsulfanylmethanethioate is sourced from PubChem (CID 10918701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).