methylsulfanylmethyl (4R)-4-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C45H68O4SSi2 — CID 141497845

About methylsulfanylmethyl (4R)-4-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methylsulfanylmethyl (4R)-4-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 141497845) has the molecular formula C45H68O4SSi2 and a molecular weight of 761.27 g/mol. Its IUPAC name is methylsulfanylmethyl (4R)-4-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methylsulfanylmethyl (4R)-4-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 141497845
• Molecular Formula: C45H68O4SSi2
• Molecular Weight: 761.27 g/mol
• Exact Mass: 760.44
• IUPAC Name: methylsulfanylmethyl (4R)-4-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: CSCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4C[C@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C45H68O4SSi2/c1-32(21-24-41(46)47-31-50-7)37-22-23-38-42-39(26-28-45(37,38)6)44(5)27-25-34(29-33(44)30-40(42)49-51(8,9)10)48-52(43(2,3)4,35-17-13-11-14-18-35)36-19-15-12-16-20-36/h11-20,30,32-34,37-39,42H,21-29,31H2,1-10H3/t32-,33+,34-,37-,38+,39+,42+,44+,45-/m1/s1
• InChIKey: UQGYLCVUELECQA-CGCJKYAESA-N
• XLogP: 10.83
• TPSA: 44.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.27
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methylsulfanylmethyl (4R)-4-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of methylsulfanylmethyl (4R)-4-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 141497845) is methylsulfanylmethyl (4R)-4-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for methylsulfanylmethyl (4R)-4-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for methylsulfanylmethyl (4R)-4-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is CSCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4C[C@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of methylsulfanylmethyl (4R)-4-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is UQGYLCVUELECQA-CGCJKYAESA-N. The full InChI is InChI=1S/C45H68O4SSi2/c1-32(21-24-41(46)47-31-50-7)37-22-23-38-42-39(26-28-45(37,38)6)44(5)27-25-34(29-33(44)30-40(42)49-51(8,9)10)48-52(43(2,3)4,35-17-13-11-14-18-35)36-19-15-12-16-20-36/h11-20,30,32-34,37-39,42H,21-29,31H2,1-10H3/t32-,33+,34-,37-,38+,39+,42+,44+,45-/m1/s1.

What are the key properties of methylsulfanylmethyl (4R)-4-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

methylsulfanylmethyl (4R)-4-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 761.27 g/mol, XLogP of 10.83, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methylsulfanylmethyl (4R)-4-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 141497845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).