3-[4-[(5'R,8'S,11'R,13'S,14'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]prop-2-ynal

C34H39F5O5 — CID 88710017

About 3-[4-[(5'R,8'S,11'R,13'S,14'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]prop-2-ynal

3-[4-[(5'R,8'S,11'R,13'S,14'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]prop-2-ynal (PubChem CID 88710017) has the molecular formula C34H39F5O5 and a molecular weight of 622.67 g/mol. Its IUPAC name is 3-[4-[(5'R,8'S,11'R,13'S,14'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]prop-2-ynal.

Molecular Properties

• Compound Name: 3-[4-[(5'R,8'S,11'R,13'S,14'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]prop-2-ynal
• PubChem CID: 88710017
• Molecular Formula: C34H39F5O5
• Molecular Weight: 622.67 g/mol
• Exact Mass: 622.27
• IUPAC Name: 3-[4-[(5'R,8'S,11'R,13'S,14'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]prop-2-ynal
• 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#CC=O)cc2)OC1
• InChI: InChI=1S/C34H39F5O5/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/h6-9,16,23-25,41-42H,10-15,17-20H2,1-3H3/t23-,24+,25-,29-,30+,32-/m0/s1
• InChIKey: USJVTYXRECZWDV-MWJLSRKKSA-N
• XLogP: 6.46
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.67
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 3-[4-[(5'R,8'S,11'R,13'S,14'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]prop-2-ynal?

The IUPAC name of 3-[4-[(5'R,8'S,11'R,13'S,14'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]prop-2-ynal (CID 88710017) is 3-[4-[(5'R,8'S,11'R,13'S,14'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]prop-2-ynal.

What is the SMILES notation for 3-[4-[(5'R,8'S,11'R,13'S,14'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]prop-2-ynal?

The canonical SMILES for 3-[4-[(5'R,8'S,11'R,13'S,14'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]prop-2-ynal 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#CC=O)cc2)OC1.

What is the InChIKey of 3-[4-[(5'R,8'S,11'R,13'S,14'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]prop-2-ynal?

The InChIKey is USJVTYXRECZWDV-MWJLSRKKSA-N. The full InChI is InChI=1S/C34H39F5O5/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/h6-9,16,23-25,41-42H,10-15,17-20H2,1-3H3/t23-,24+,25-,29-,30+,32-/m0/s1.

What are the key properties of 3-[4-[(5'R,8'S,11'R,13'S,14'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]prop-2-ynal?

3-[4-[(5'R,8'S,11'R,13'S,14'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]prop-2-ynal has a molecular weight of 622.67 g/mol, XLogP of 6.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(5'R,8'S,11'R,13'S,14'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]prop-2-ynal is sourced from PubChem (CID 88710017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).