(11'R,13'S,17'S)-5,5,13'-trimethyl-11'-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]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

C37H44F5NO4S — CID 173478645

About (11'R,13'S,17'S)-5,5,13'-trimethyl-11'-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]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

(11'R,13'S,17'S)-5,5,13'-trimethyl-11'-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]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 173478645) has the molecular formula C37H44F5NO4S and a molecular weight of 693.82 g/mol. Its IUPAC name is (11'R,13'S,17'S)-5,5,13'-trimethyl-11'-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]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: (11'R,13'S,17'S)-5,5,13'-trimethyl-11'-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]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: 173478645
• Molecular Formula: C37H44F5NO4S
• Molecular Weight: 693.82 g/mol
• Exact Mass: 693.29
• IUPAC Name: (11'R,13'S,17'S)-5,5,13'-trimethyl-11'-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]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
• SMILES: Cc1nc(C=Cc2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5(O)CC6(CCC5=C43)OCC(C)(C)CO6)cc2)cs1
• InChI: InChI=1S/C37H44F5NO4S/c1-22-43-25(18-48-22)10-7-23-5-8-24(9-6-23)27-17-32(4)28(13-16-35(32,45)36(38,39)37(40,41)42)26-11-14-33(44)19-34(15-12-29(33)30(26)27)46-20-31(2,3)21-47-34/h5-10,18,26-28,44-45H,11-17,19-21H2,1-4H3/t26?,27-,28?,32+,33?,35+/m1/s1
• InChIKey: CLOCONWMYBBLLU-GMLQIINSSA-N
• XLogP: 8.85
• TPSA: 71.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.82
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11'R,13'S,17'S)-5,5,13'-trimethyl-11'-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]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 (11'R,13'S,17'S)-5,5,13'-trimethyl-11'-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]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 173478645) is (11'R,13'S,17'S)-5,5,13'-trimethyl-11'-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]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 (11'R,13'S,17'S)-5,5,13'-trimethyl-11'-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]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 (11'R,13'S,17'S)-5,5,13'-trimethyl-11'-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]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 Cc1nc(C=Cc2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5(O)CC6(CCC5=C43)OCC(C)(C)CO6)cc2)cs1.

What is the InChIKey of (11'R,13'S,17'S)-5,5,13'-trimethyl-11'-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]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 CLOCONWMYBBLLU-GMLQIINSSA-N. The full InChI is InChI=1S/C37H44F5NO4S/c1-22-43-25(18-48-22)10-7-23-5-8-24(9-6-23)27-17-32(4)28(13-16-35(32,45)36(38,39)37(40,41)42)26-11-14-33(44)19-34(15-12-29(33)30(26)27)46-20-31(2,3)21-47-34/h5-10,18,26-28,44-45H,11-17,19-21H2,1-4H3/t26?,27-,28?,32+,33?,35+/m1/s1.

What are the key properties of (11'R,13'S,17'S)-5,5,13'-trimethyl-11'-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]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?

(11'R,13'S,17'S)-5,5,13'-trimethyl-11'-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]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 693.82 g/mol, XLogP of 8.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11'R,13'S,17'S)-5,5,13'-trimethyl-11'-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]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 173478645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).