(5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfonylphenyl)phenyl]-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

C38H45F5O6S — CID 87338387

IUPAC(5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfonylphenyl)phenyl]-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(-c3ccc(S(C)(=O)=O)cc3)cc2)OC1
InChIInChI=1S/C38H45F5O6S/c1-32(2)21-48-35(49-22-32)17-14-30-31-27(13-16-34(30,44)20-35)29-15-18-36(45,37(39,40)38(41,42)43)33(29,3)19-28(31)25-7-5-23(6-8-25)24-9-11-26(12-10-24)50(4,46)47/h5-12,27-29,44-45H,13-22H2,1-4H3/t27-,28+,29-,33-,34+,36-/m0/s1
InChIKeyWMPZRCLBUGZLAR-UNSXMICZSA-N
MW724.83 g/mol
LogP7.98
Rot. Bonds4

About (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfonylphenyl)phenyl]-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)-5,5,13'-trimethyl-11'-[4-(4-methylsulfonylphenyl)phenyl]-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 87338387) has the molecular formula C38H45F5O6S and a molecular weight of 724.83 g/mol. Its IUPAC name is (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfonylphenyl)phenyl]-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)-5,5,13'-trimethyl-11'-[4-(4-methylsulfonylphenyl)phenyl]-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 CID87338387
Molecular FormulaC38H45F5O6S
Molecular Weight724.83 g/mol
Exact Mass724.29
IUPAC Name(5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfonylphenyl)phenyl]-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(-c3ccc(S(C)(=O)=O)cc3)cc2)OC1
InChIInChI=1S/C38H45F5O6S/c1-32(2)21-48-35(49-22-32)17-14-30-31-27(13-16-34(30,44)20-35)29-15-18-36(45,37(39,40)38(41,42)43)33(29,3)19-28(31)25-7-5-23(6-8-25)24-9-11-26(12-10-24)50(4,46)47/h5-12,27-29,44-45H,13-22H2,1-4H3/t27-,28+,29-,33-,34+,36-/m0/s1
InChIKeyWMPZRCLBUGZLAR-UNSXMICZSA-N
XLogP7.98
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.83
LogP ≤ 57.98
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)-5,5,13'-trimethyl-11'-[4-(4-methylsulfonylphenyl)phenyl]-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)-5,5,13'-trimethyl-11'-[4-(4-methylsulfonylphenyl)phenyl]-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)-5,5,13'-trimethyl-11'-[4-(4-methylsulfonylphenyl)phenyl]-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 87338387) is (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfonylphenyl)phenyl]-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)-5,5,13'-trimethyl-11'-[4-(4-methylsulfonylphenyl)phenyl]-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)-5,5,13'-trimethyl-11'-[4-(4-methylsulfonylphenyl)phenyl]-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(-c3ccc(S(C)(=O)=O)cc3)cc2)OC1.
What is the InChIKey of (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfonylphenyl)phenyl]-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 WMPZRCLBUGZLAR-UNSXMICZSA-N. The full InChI is InChI=1S/C38H45F5O6S/c1-32(2)21-48-35(49-22-32)17-14-30-31-27(13-16-34(30,44)20-35)29-15-18-36(45,37(39,40)38(41,42)43)33(29,3)19-28(31)25-7-5-23(6-8-25)24-9-11-26(12-10-24)50(4,46)47/h5-12,27-29,44-45H,13-22H2,1-4H3/t27-,28+,29-,33-,34+,36-/m0/s1.
What are the key properties of (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[4-(4-methylsulfonylphenyl)phenyl]-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)-5,5,13'-trimethyl-11'-[4-(4-methylsulfonylphenyl)phenyl]-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 724.83 g/mol, XLogP of 7.98, 4 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)-5,5,13'-trimethyl-11'-[4-(4-methylsulfonylphenyl)phenyl]-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 87338387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).