(5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-(3-hydroxyprop-1-ynyl)phenyl]-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

C34H41F5O5 — CID 88709631

About (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-(3-hydroxyprop-1-ynyl)phenyl]-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-(3-hydroxyprop-1-ynyl)phenyl]-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 88709631) has the molecular formula C34H41F5O5 and a molecular weight of 624.69 g/mol. Its IUPAC name is (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-(3-hydroxyprop-1-ynyl)phenyl]-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-(3-hydroxyprop-1-ynyl)phenyl]-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: 88709631
• Molecular Formula: C34H41F5O5
• Molecular Weight: 624.69 g/mol
• Exact Mass: 624.29
• IUPAC Name: (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-(3-hydroxyprop-1-ynyl)phenyl]-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
• SMILES: 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(C#CCO)cc2)OC1
• InChI: InChI=1S/C34H41F5O5/c1-28(2)19-43-31(44-20-28)14-11-26-27-23(10-13-30(26,41)18-31)25-12-15-32(42,33(35,36)34(37,38)39)29(25,3)17-24(27)22-8-6-21(7-9-22)5-4-16-40/h6-9,23-25,40-42H,10-20H2,1-3H3/t23-,24+,25-,29-,30+,32-/m0/s1
• InChIKey: LZUSMZIYRHTGMI-MWJLSRKKSA-N
• XLogP: 6.25
• TPSA: 79.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.69
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-(3-hydroxyprop-1-ynyl)phenyl]-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-(3-hydroxyprop-1-ynyl)phenyl]-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 88709631) is (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-(3-hydroxyprop-1-ynyl)phenyl]-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-(3-hydroxyprop-1-ynyl)phenyl]-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-(3-hydroxyprop-1-ynyl)phenyl]-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(C#CCO)cc2)OC1.

What is the InChIKey of (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-(3-hydroxyprop-1-ynyl)phenyl]-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 LZUSMZIYRHTGMI-MWJLSRKKSA-N. The full InChI is InChI=1S/C34H41F5O5/c1-28(2)19-43-31(44-20-28)14-11-26-27-23(10-13-30(26,41)18-31)25-12-15-32(42,33(35,36)34(37,38)39)29(25,3)17-24(27)22-8-6-21(7-9-22)5-4-16-40/h6-9,23-25,40-42H,10-20H2,1-3H3/t23-,24+,25-,29-,30+,32-/m0/s1.

What are the key properties of (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-(3-hydroxyprop-1-ynyl)phenyl]-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-(3-hydroxyprop-1-ynyl)phenyl]-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 624.69 g/mol, XLogP of 6.25, 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-(3-hydroxyprop-1-ynyl)phenyl]-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 88709631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).