[4-[(5'R,11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5'R,11'R,13'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

C73H83F19O13S2 — CID 157201045

About [4-[(5'R,11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5'R,11'R,13'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

[4-[(5'R,11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5'R,11'R,13'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 157201045) has the molecular formula C73H83F19O13S2 and a molecular weight of 1593.55 g/mol. Its IUPAC name is [4-[(5'R,11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5'R,11'R,13'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: [4-[(5'R,11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5'R,11'R,13'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: 157201045
• Molecular Formula: C73H83F19O13S2
• Molecular Weight: 1593.55 g/mol
• Exact Mass: 1592.50
• IUPAC Name: [4-[(5'R,11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5'R,11'R,13'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
• SMILES: CC1(C)COC2(CCC3=C4C(CC[C@@]3(O)C2)C2CC[C@@](O)(C(F)(F)C(F)(F)F)[C@@]2(C)C[C@@H]4c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)OC1.CC1(C)COC2(CCC3=C4C(CC[C@@]3(O)C2)C2CC[C@@](O)(C(F)(F)C(F)(F)F)[C@@]2(C)C[C@@H]4c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)OC1
• InChI: InChI=1S/C38H45F5O6S.C35H38F14O7S/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;1-25(2)16-54-28(55-17-25)12-9-23-24-20(8-11-27(23,50)15-28)22-10-13-29(51,30(36,37)33(42,43)44)26(22,3)14-21(24)18-4-6-19(7-5-18)56-57(52,53)35(48,49)32(40,41)31(38,39)34(45,46)47/h5-12,27-29,44-45H,13-22H2,1-4H3;4-7,20-22,50-51H,8-17H2,1-3H3/t27?,28-,29?,33+,34-,36+;20?,21-,22?,26+,27-,29+/m11/s1
• InChIKey: AQULJPWAOAYDSQ-RCVJFKTCSA-N
• XLogP: 17.02
• TPSA: 195.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1593.55
LogP ≤ 5	17.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(5'R,11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5'R,11'R,13'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 [4-[(5'R,11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5'R,11'R,13'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 157201045) is [4-[(5'R,11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5'R,11'R,13'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 [4-[(5'R,11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5'R,11'R,13'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 [4-[(5'R,11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5'R,11'R,13'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=C4C(CC[C@@]3(O)C2)C2CC[C@@](O)(C(F)(F)C(F)(F)F)[C@@]2(C)C[C@@H]4c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)OC1.CC1(C)COC2(CCC3=C4C(CC[C@@]3(O)C2)C2CC[C@@](O)(C(F)(F)C(F)(F)F)[C@@]2(C)C[C@@H]4c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)OC1.

What is the InChIKey of [4-[(5'R,11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5'R,11'R,13'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 AQULJPWAOAYDSQ-RCVJFKTCSA-N. The full InChI is InChI=1S/C38H45F5O6S.C35H38F14O7S/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;1-25(2)16-54-28(55-17-25)12-9-23-24-20(8-11-27(23,50)15-28)22-10-13-29(51,30(36,37)33(42,43)44)26(22,3)14-21(24)18-4-6-19(7-5-18)56-57(52,53)35(48,49)32(40,41)31(38,39)34(45,46)47/h5-12,27-29,44-45H,13-22H2,1-4H3;4-7,20-22,50-51H,8-17H2,1-3H3/t27?,28-,29?,33+,34-,36+;20?,21-,22?,26+,27-,29+/m11/s1.

What are the key properties of [4-[(5'R,11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5'R,11'R,13'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?

[4-[(5'R,11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5'R,11'R,13'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 1593.55 g/mol, XLogP of 17.02, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5'R,11'R,13'S,17'S)-5',17'-dihydroxy-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]-11'-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(5'R,11'R,13'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 157201045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).