(11'R,13'S,17'S)-11'-[4-[2-(2-hydroxyethoxy)ethyl]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

C35H47F5O6 — CID 88611926

IUPAC(11'R,13'S,17'S)-11'-[4-[2-(2-hydroxyethoxy)ethyl]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=C4C(CCC3(O)C2)C2CC[C@@](O)(C(F)(F)C(F)(F)F)[C@@]2(C)C[C@@H]4c2ccc(CCOCCO)cc2)OC1
InChIInChI=1S/C35H47F5O6/c1-29(2)20-45-32(46-21-29)13-9-27-28-24(8-12-31(27,42)19-32)26-10-14-33(43,34(36,37)35(38,39)40)30(26,3)18-25(28)23-6-4-22(5-7-23)11-16-44-17-15-41/h4-7,24-26,41-43H,8-21H2,1-3H3/t24?,25-,26?,30+,31?,33+/m1/s1
InChIKeyXBFGLLMQASLTES-JVUKYORJSA-N
MW658.75 g/mol
LogP6.46
Rot. Bonds7

About (11'R,13'S,17'S)-11'-[4-[2-(2-hydroxyethoxy)ethyl]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

(11'R,13'S,17'S)-11'-[4-[2-(2-hydroxyethoxy)ethyl]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 88611926) has the molecular formula C35H47F5O6 and a molecular weight of 658.75 g/mol. Its IUPAC name is (11'R,13'S,17'S)-11'-[4-[2-(2-hydroxyethoxy)ethyl]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(11'R,13'S,17'S)-11'-[4-[2-(2-hydroxyethoxy)ethyl]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 CID88611926
Molecular FormulaC35H47F5O6
Molecular Weight658.75 g/mol
Exact Mass658.33
IUPAC Name(11'R,13'S,17'S)-11'-[4-[2-(2-hydroxyethoxy)ethyl]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=C4C(CCC3(O)C2)C2CC[C@@](O)(C(F)(F)C(F)(F)F)[C@@]2(C)C[C@@H]4c2ccc(CCOCCO)cc2)OC1
InChIInChI=1S/C35H47F5O6/c1-29(2)20-45-32(46-21-29)13-9-27-28-24(8-12-31(27,42)19-32)26-10-14-33(43,34(36,37)35(38,39)40)30(26,3)18-25(28)23-6-4-22(5-7-23)11-16-44-17-15-41/h4-7,24-26,41-43H,8-21H2,1-3H3/t24?,25-,26?,30+,31?,33+/m1/s1
InChIKeyXBFGLLMQASLTES-JVUKYORJSA-N
XLogP6.46
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.75
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (11'R,13'S,17'S)-11'-[4-[2-(2-hydroxyethoxy)ethyl]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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (11'R,13'S,17'S)-11'-[4-[2-(2-hydroxyethoxy)ethyl]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 (11'R,13'S,17'S)-11'-[4-[2-(2-hydroxyethoxy)ethyl]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 88611926) is (11'R,13'S,17'S)-11'-[4-[2-(2-hydroxyethoxy)ethyl]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 (11'R,13'S,17'S)-11'-[4-[2-(2-hydroxyethoxy)ethyl]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 (11'R,13'S,17'S)-11'-[4-[2-(2-hydroxyethoxy)ethyl]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=C4C(CCC3(O)C2)C2CC[C@@](O)(C(F)(F)C(F)(F)F)[C@@]2(C)C[C@@H]4c2ccc(CCOCCO)cc2)OC1.
What is the InChIKey of (11'R,13'S,17'S)-11'-[4-[2-(2-hydroxyethoxy)ethyl]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 XBFGLLMQASLTES-JVUKYORJSA-N. The full InChI is InChI=1S/C35H47F5O6/c1-29(2)20-45-32(46-21-29)13-9-27-28-24(8-12-31(27,42)19-32)26-10-14-33(43,34(36,37)35(38,39)40)30(26,3)18-25(28)23-6-4-22(5-7-23)11-16-44-17-15-41/h4-7,24-26,41-43H,8-21H2,1-3H3/t24?,25-,26?,30+,31?,33+/m1/s1.
What are the key properties of (11'R,13'S,17'S)-11'-[4-[2-(2-hydroxyethoxy)ethyl]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?
(11'R,13'S,17'S)-11'-[4-[2-(2-hydroxyethoxy)ethyl]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 658.75 g/mol, XLogP of 6.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11'R,13'S,17'S)-11'-[4-[2-(2-hydroxyethoxy)ethyl]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 88611926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).