(11'R)-11'-(4-hydroxyphenyl)-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol

C31H39F5O4 — CID 163786121

IUPAC(11'R)-11'-(4-hydroxyphenyl)-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
SMILESCC1(C)COC2(CCC3=C4C(CCC3C2)C2CC(C(F)(F)C(F)(F)F)C(O)C2(C)C[C@@H]4c2ccc(O)cc2)OC1
InChIInChI=1S/C31H39F5O4/c1-27(2)15-39-29(40-16-27)11-10-20-18(13-29)6-9-21-23-12-24(30(32,33)31(34,35)36)26(38)28(23,3)14-22(25(20)21)17-4-7-19(37)8-5-17/h4-5,7-8,18,21-24,26,37-38H,6,9-16H2,1-3H3/t18?,21?,22-,23?,24?,26?,28?/m1/s1
InChIKeyMSSBNTMSTNMHDZ-ZZNBLEMFSA-N
MW570.64 g/mol
LogP7.36
Rot. Bonds2

About (11'R)-11'-(4-hydroxyphenyl)-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol

(11'R)-11'-(4-hydroxyphenyl)-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol (PubChem CID 163786121) has the molecular formula C31H39F5O4 and a molecular weight of 570.64 g/mol. Its IUPAC name is (11'R)-11'-(4-hydroxyphenyl)-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol.

Molecular Properties

Compound Name(11'R)-11'-(4-hydroxyphenyl)-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
PubChem CID163786121
Molecular FormulaC31H39F5O4
Molecular Weight570.64 g/mol
Exact Mass570.28
IUPAC Name(11'R)-11'-(4-hydroxyphenyl)-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
SMILESCC1(C)COC2(CCC3=C4C(CCC3C2)C2CC(C(F)(F)C(F)(F)F)C(O)C2(C)C[C@@H]4c2ccc(O)cc2)OC1
InChIInChI=1S/C31H39F5O4/c1-27(2)15-39-29(40-16-27)11-10-20-18(13-29)6-9-21-23-12-24(30(32,33)31(34,35)36)26(38)28(23,3)14-22(25(20)21)17-4-7-19(37)8-5-17/h4-5,7-8,18,21-24,26,37-38H,6,9-16H2,1-3H3/t18?,21?,22-,23?,24?,26?,28?/m1/s1
InChIKeyMSSBNTMSTNMHDZ-ZZNBLEMFSA-N
XLogP7.36
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (11'R)-11'-(4-hydroxyphenyl)-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Fluoroestradiol F-18
CID 10869981
Fluoroestradiol
CID 10401972
(8S,9S,11S,13S,14S,17S)-13-methyl-11-(3-propan-2-yloxypropyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 53317162
(8S,9S,11R,13S,14S,17S)-13-methyl-11-(2-propoxyethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 53317290
(8S,9S,11S,13S,14S,17S)-13-methyl-11-[3-[(2-methylpropan-2-yl)oxy]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 53318580
(8S,9S,11S,13S,14S,17S)-11-(3-ethoxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 53318581
(8S,9S,11R,13S,14S,17S)-13-methyl-11-(2-propan-2-yloxyethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 53318582
(8S,9S,11S,13S,14S,17S)-11-(3-methoxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 53319903
(8S,9S,11R,13S,14S,17S)-11-(2-ethoxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 53321209
(8S,9S,11R,13S,14S,17S)-11-[2-(2-fluoroethoxy)ethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 53317288
(8S,9S,11R,13S,14S,17S)-13-methyl-11-[2-[(2-methylpropan-2-yl)oxy]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 53319904
(8S,9S,11S,13S,14S,17S)-11-[3-(2-fluoroethoxy)propyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 53326924

Frequently Asked Questions

What is the IUPAC name of (11'R)-11'-(4-hydroxyphenyl)-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol?
The IUPAC name of (11'R)-11'-(4-hydroxyphenyl)-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol (CID 163786121) is (11'R)-11'-(4-hydroxyphenyl)-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol.
What is the SMILES notation for (11'R)-11'-(4-hydroxyphenyl)-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol?
The canonical SMILES for (11'R)-11'-(4-hydroxyphenyl)-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol is CC1(C)COC2(CCC3=C4C(CCC3C2)C2CC(C(F)(F)C(F)(F)F)C(O)C2(C)C[C@@H]4c2ccc(O)cc2)OC1.
What is the InChIKey of (11'R)-11'-(4-hydroxyphenyl)-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol?
The InChIKey is MSSBNTMSTNMHDZ-ZZNBLEMFSA-N. The full InChI is InChI=1S/C31H39F5O4/c1-27(2)15-39-29(40-16-27)11-10-20-18(13-29)6-9-21-23-12-24(30(32,33)31(34,35)36)26(38)28(23,3)14-22(25(20)21)17-4-7-19(37)8-5-17/h4-5,7-8,18,21-24,26,37-38H,6,9-16H2,1-3H3/t18?,21?,22-,23?,24?,26?,28?/m1/s1.
What are the key properties of (11'R)-11'-(4-hydroxyphenyl)-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol?
(11'R)-11'-(4-hydroxyphenyl)-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol has a molecular weight of 570.64 g/mol, XLogP of 7.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11'R)-11'-(4-hydroxyphenyl)-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol is sourced from PubChem (CID 163786121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).