(5'R,8'S,11'R,13'S,14'S,17'S)-11'-(4-hydroxyphenyl)-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

C31H39F5O5 — CID 18346568

IUPAC(5'R,8'S,11'R,13'S,14'S,17'S)-11'-(4-hydroxyphenyl)-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(O)cc2)OC1
InChIInChI=1S/C31H39F5O5/c1-25(2)16-40-28(41-17-25)12-9-23-24-20(8-11-27(23,38)15-28)22-10-13-29(39,30(32,33)31(34,35)36)26(22,3)14-21(24)18-4-6-19(37)7-5-18/h4-7,20-22,37-39H,8-17H2,1-3H3/t20-,21+,22-,26-,27+,29-/m0/s1
InChIKeyOSQDSCKVNPZTCP-LHQFNUPJSA-N
MW586.64 g/mol
LogP6.62
Rot. Bonds2

About (5'R,8'S,11'R,13'S,14'S,17'S)-11'-(4-hydroxyphenyl)-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-hydroxyphenyl)-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 18346568) has the molecular formula C31H39F5O5 and a molecular weight of 586.64 g/mol. Its IUPAC name is (5'R,8'S,11'R,13'S,14'S,17'S)-11'-(4-hydroxyphenyl)-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-hydroxyphenyl)-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 CID18346568
Molecular FormulaC31H39F5O5
Molecular Weight586.64 g/mol
Exact Mass586.27
IUPAC Name(5'R,8'S,11'R,13'S,14'S,17'S)-11'-(4-hydroxyphenyl)-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(O)cc2)OC1
InChIInChI=1S/C31H39F5O5/c1-25(2)16-40-28(41-17-25)12-9-23-24-20(8-11-27(23,38)15-28)22-10-13-29(39,30(32,33)31(34,35)36)26(22,3)14-21(24)18-4-6-19(37)7-5-18/h4-7,20-22,37-39H,8-17H2,1-3H3/t20-,21+,22-,26-,27+,29-/m0/s1
InChIKeyOSQDSCKVNPZTCP-LHQFNUPJSA-N
XLogP6.62
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.64
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-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 18346568) is (5'R,8'S,11'R,13'S,14'S,17'S)-11'-(4-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-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(O)cc2)OC1.
What is the InChIKey of (5'R,8'S,11'R,13'S,14'S,17'S)-11'-(4-hydroxyphenyl)-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 OSQDSCKVNPZTCP-LHQFNUPJSA-N. The full InChI is InChI=1S/C31H39F5O5/c1-25(2)16-40-28(41-17-25)12-9-23-24-20(8-11-27(23,38)15-28)22-10-13-29(39,30(32,33)31(34,35)36)26(22,3)14-21(24)18-4-6-19(37)7-5-18/h4-7,20-22,37-39H,8-17H2,1-3H3/t20-,21+,22-,26-,27+,29-/m0/s1.
What are the key properties of (5'R,8'S,11'R,13'S,14'S,17'S)-11'-(4-hydroxyphenyl)-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-hydroxyphenyl)-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 586.64 g/mol, XLogP of 6.62, 2 rotatable bonds, 3 hydrogen bond donors, and 5 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-hydroxyphenyl)-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 18346568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).