(5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

C41H59F5O7Si — CID 59780406

About (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

(5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (PubChem CID 59780406) has the molecular formula C41H59F5O7Si and a molecular weight of 786.99 g/mol. Its IUPAC name is (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol.

Molecular Properties

• Compound Name: (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
• PubChem CID: 59780406
• Molecular Formula: C41H59F5O7Si
• Molecular Weight: 786.99 g/mol
• Exact Mass: 786.40
• IUPAC Name: (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
• SMILES: CC1(C)COC2(CCC3=C4[C@@H](CC[C@@]3(O)C2)[C@@H]2CC[C@@](O)(C(F)(F)C(F)(F)F)[C@@]2(C)C[C@@H]4c2ccc(C3(CO[Si](C)(C)C(C)(C)C)OCCO3)cc2)OC1
• InChI: InChI=1S/C41H59F5O7Si/c1-33(2,3)54(7,8)53-25-38(49-19-20-50-38)27-11-9-26(10-12-27)29-21-35(6)30(15-18-39(35,48)40(42,43)41(44,45)46)28-13-16-36(47)22-37(17-14-31(36)32(28)29)51-23-34(4,5)24-52-37/h9-12,28-30,47-48H,13-25H2,1-8H3/t28-,29+,30-,35-,36+,39-/m0/s1
• InChIKey: LBJPORGCGYUXJE-MPAFIKOTSA-N
• XLogP: 9.13
• TPSA: 86.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.99
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?

The IUPAC name of (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (CID 59780406) is (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol.

What is the SMILES notation for (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?

The canonical SMILES for (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is CC1(C)COC2(CCC3=C4[C@@H](CC[C@@]3(O)C2)[C@@H]2CC[C@@](O)(C(F)(F)C(F)(F)F)[C@@]2(C)C[C@@H]4c2ccc(C3(CO[Si](C)(C)C(C)(C)C)OCCO3)cc2)OC1.

What is the InChIKey of (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?

The InChIKey is LBJPORGCGYUXJE-MPAFIKOTSA-N. The full InChI is InChI=1S/C41H59F5O7Si/c1-33(2,3)54(7,8)53-25-38(49-19-20-50-38)27-11-9-26(10-12-27)29-21-35(6)30(15-18-39(35,48)40(42,43)41(44,45)46)28-13-16-36(47)22-37(17-14-31(36)32(28)29)51-23-34(4,5)24-52-37/h9-12,28-30,47-48H,13-25H2,1-8H3/t28-,29+,30-,35-,36+,39-/m0/s1.

What are the key properties of (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?

(5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol has a molecular weight of 786.99 g/mol, XLogP of 9.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is sourced from PubChem (CID 59780406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).