[(4S)-4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane

C30H52FO4PSi — CID 173391397

About [(4S)-4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane

[(4S)-4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane (PubChem CID 173391397) has the molecular formula C30H52FO4PSi and a molecular weight of 554.80 g/mol. Its IUPAC name is [(4S)-4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: [(4S)-4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane
• PubChem CID: 173391397
• Molecular Formula: C30H52FO4PSi
• Molecular Weight: 554.80 g/mol
• Exact Mass: 554.34
• IUPAC Name: [(4S)-4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane
• SMILES: COP(=O)(OC)C1=C(F)[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)C(O[SiH](C)C)C(C)(C)C)CC[C@@H]34)[C@@]2(C)C=C1
• InChI: InChI=1S/C30H52FO4PSi/c1-19(27(28(2,3)4)35-37(9)10)21-13-14-22-20-11-12-24-26(31)25(36(32,33-7)34-8)16-18-30(24,6)23(20)15-17-29(21,22)5/h16,18-24,27,37H,11-15,17H2,1-10H3/t19-,20-,21+,22-,23-,24-,27?,29+,30+/m0/s1
• InChIKey: ZQFOAKAGFMNUKQ-IFBWIJJOSA-N
• XLogP: 8.75
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.80
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane?

The IUPAC name of [(4S)-4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane (CID 173391397) is [(4S)-4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane.

What is the SMILES notation for [(4S)-4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane?

The canonical SMILES for [(4S)-4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane is COP(=O)(OC)C1=C(F)[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)C(O[SiH](C)C)C(C)(C)C)CC[C@@H]34)[C@@]2(C)C=C1.

What is the InChIKey of [(4S)-4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane?

The InChIKey is ZQFOAKAGFMNUKQ-IFBWIJJOSA-N. The full InChI is InChI=1S/C30H52FO4PSi/c1-19(27(28(2,3)4)35-37(9)10)21-13-14-22-20-11-12-24-26(31)25(36(32,33-7)34-8)16-18-30(24,6)23(20)15-17-29(21,22)5/h16,18-24,27,37H,11-15,17H2,1-10H3/t19-,20-,21+,22-,23-,24-,27?,29+,30+/m0/s1.

What are the key properties of [(4S)-4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane?

[(4S)-4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane has a molecular weight of 554.80 g/mol, XLogP of 8.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[(5R,8S,9S,10R,13S,14S,17R)-3-dimethoxyphosphoryl-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylpentan-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 173391397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).