(5'R,8'S,11'R,13'S,14'S,17'S)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

C33H41F5O6 — CID 89089568

About (5'R,8'S,11'R,13'S,14'S,17'S)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxolane-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)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (PubChem CID 89089568) has the molecular formula C33H41F5O6 and a molecular weight of 628.68 g/mol. Its IUPAC name is (5'R,8'S,11'R,13'S,14'S,17'S)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxolane-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)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
• PubChem CID: 89089568
• Molecular Formula: C33H41F5O6
• Molecular Weight: 628.68 g/mol
• Exact Mass: 628.28
• IUPAC Name: (5'R,8'S,11'R,13'S,14'S,17'S)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
• SMILES: C[C@]12C[C@H](c3ccc(OC4CCCCO4)cc3)C3=C4CCC5(C[C@]4(O)CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F)OCCO5
• InChI: InChI=1S/C33H41F5O6/c1-28-18-23(20-5-7-21(8-6-20)44-26-4-2-3-15-41-26)27-22(24(28)11-14-31(28,40)32(34,35)33(36,37)38)9-12-29(39)19-30(13-10-25(27)29)42-16-17-43-30/h5-8,22-24,26,39-40H,2-4,9-19H2,1H3/t22-,23+,24-,26?,28-,29+,31-/m0/s1
• InChIKey: ZLXBXJZHFMPFDH-HYMJJQHFSA-N
• XLogP: 6.79
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.68
LogP ≤ 5	6.79
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 (5'R,8'S,11'R,13'S,14'S,17'S)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxolane-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)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (CID 89089568) is (5'R,8'S,11'R,13'S,14'S,17'S)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxolane-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)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxolane-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)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is C[C@]12C[C@H](c3ccc(OC4CCCCO4)cc3)C3=C4CCC5(C[C@]4(O)CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F)OCCO5.

What is the InChIKey of (5'R,8'S,11'R,13'S,14'S,17'S)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?

The InChIKey is ZLXBXJZHFMPFDH-HYMJJQHFSA-N. The full InChI is InChI=1S/C33H41F5O6/c1-28-18-23(20-5-7-21(8-6-20)44-26-4-2-3-15-41-26)27-22(24(28)11-14-31(28,40)32(34,35)33(36,37)38)9-12-29(39)19-30(13-10-25(27)29)42-16-17-43-30/h5-8,22-24,26,39-40H,2-4,9-19H2,1H3/t22-,23+,24-,26?,28-,29+,31-/m0/s1.

What are the key properties of (5'R,8'S,11'R,13'S,14'S,17'S)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxolane-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)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxolane-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 628.68 g/mol, XLogP of 6.79, 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)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxolane-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 89089568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).