(5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-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

C36H47F5O6 — CID 59780403

IUPAC(5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-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
SMILESCC1(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([C@@H]3COC(C)(C)O3)cc2)OC1
InChIInChI=1S/C36H47F5O6/c1-29(2)19-45-33(46-20-29)14-11-26-28-23(10-13-32(26,42)18-33)25-12-15-34(43,35(37,38)36(39,40)41)31(25,5)16-24(28)21-6-8-22(9-7-21)27-17-44-30(3,4)47-27/h6-9,23-25,27,42-43H,10-20H2,1-5H3/t23-,24+,25-,27-,31-,32+,34-/m0/s1
InChIKeyAZQKHBZVHBRLOK-VZULYGKFSA-N
MW670.76 g/mol
LogP7.73
Rot. Bonds3

About (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-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-[(4R)-2,2-dimethyl-1,3-dioxolan-4-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 59780403) has the molecular formula C36H47F5O6 and a molecular weight of 670.76 g/mol. Its IUPAC name is (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-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-[(4R)-2,2-dimethyl-1,3-dioxolan-4-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 CID59780403
Molecular FormulaC36H47F5O6
Molecular Weight670.76 g/mol
Exact Mass670.33
IUPAC Name(5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-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
SMILESCC1(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([C@@H]3COC(C)(C)O3)cc2)OC1
InChIInChI=1S/C36H47F5O6/c1-29(2)19-45-33(46-20-29)14-11-26-28-23(10-13-32(26,42)18-33)25-12-15-34(43,35(37,38)36(39,40)41)31(25,5)16-24(28)21-6-8-22(9-7-21)27-17-44-30(3,4)47-27/h6-9,23-25,27,42-43H,10-20H2,1-5H3/t23-,24+,25-,27-,31-,32+,34-/m0/s1
InChIKeyAZQKHBZVHBRLOK-VZULYGKFSA-N
XLogP7.73
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.76
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-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-[(4R)-2,2-dimethyl-1,3-dioxolan-4-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 59780403) is (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-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-[(4R)-2,2-dimethyl-1,3-dioxolan-4-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-[(4R)-2,2-dimethyl-1,3-dioxolan-4-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([C@@H]3COC(C)(C)O3)cc2)OC1.
What is the InChIKey of (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-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 AZQKHBZVHBRLOK-VZULYGKFSA-N. The full InChI is InChI=1S/C36H47F5O6/c1-29(2)19-45-33(46-20-29)14-11-26-28-23(10-13-32(26,42)18-33)25-12-15-34(43,35(37,38)36(39,40)41)31(25,5)16-24(28)21-6-8-22(9-7-21)27-17-44-30(3,4)47-27/h6-9,23-25,27,42-43H,10-20H2,1-5H3/t23-,24+,25-,27-,31-,32+,34-/m0/s1.
What are the key properties of (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-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-[(4R)-2,2-dimethyl-1,3-dioxolan-4-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 670.76 g/mol, XLogP of 7.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(4R)-2,2-dimethyl-1,3-dioxolan-4-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 59780403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).