(5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-(4-phenylmethoxyphenyl)-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

C39H48F4O5 — CID 130350015

About (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-(4-phenylmethoxyphenyl)-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]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,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-(4-phenylmethoxyphenyl)-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]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 130350015) has the molecular formula C39H48F4O5 and a molecular weight of 672.80 g/mol. Its IUPAC name is (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-(4-phenylmethoxyphenyl)-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]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,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-(4-phenylmethoxyphenyl)-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]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: 130350015
• Molecular Formula: C39H48F4O5
• Molecular Weight: 672.80 g/mol
• Exact Mass: 672.34
• IUPAC Name: (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-(4-phenylmethoxyphenyl)-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]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@@](C)(F)C(F)(F)F)[C@@]2(C)C[C@@H]4c2ccc(OCc3ccccc3)cc2)OC1
• InChI: InChI=1S/C39H48F4O5/c1-33(2)23-47-37(48-24-33)18-15-31-32-28(14-17-36(31,44)22-37)30-16-19-38(45,35(4,40)39(41,42)43)34(30,3)20-29(32)26-10-12-27(13-11-26)46-21-25-8-6-5-7-9-25/h5-13,28-30,44-45H,14-24H2,1-4H3/t28?,29-,30?,34+,35-,36-,38+/m1/s1
• InChIKey: SPQVQGAFWNDZJH-SVKJGZLCSA-N
• XLogP: 8.58
• TPSA: 68.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.80
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-(4-phenylmethoxyphenyl)-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]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,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-(4-phenylmethoxyphenyl)-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]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 130350015) is (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-(4-phenylmethoxyphenyl)-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]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,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-(4-phenylmethoxyphenyl)-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]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,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-(4-phenylmethoxyphenyl)-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]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@@](C)(F)C(F)(F)F)[C@@]2(C)C[C@@H]4c2ccc(OCc3ccccc3)cc2)OC1.

What is the InChIKey of (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-(4-phenylmethoxyphenyl)-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]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 SPQVQGAFWNDZJH-SVKJGZLCSA-N. The full InChI is InChI=1S/C39H48F4O5/c1-33(2)23-47-37(48-24-33)18-15-31-32-28(14-17-36(31,44)22-37)30-16-19-38(45,35(4,40)39(41,42)43)34(30,3)20-29(32)26-10-12-27(13-11-26)46-21-25-8-6-5-7-9-25/h5-13,28-30,44-45H,14-24H2,1-4H3/t28?,29-,30?,34+,35-,36-,38+/m1/s1.

What are the key properties of (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-(4-phenylmethoxyphenyl)-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]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,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-(4-phenylmethoxyphenyl)-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]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 672.80 g/mol, XLogP of 8.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-11'-(4-phenylmethoxyphenyl)-17'-[(2R)-1,1,1,2-tetrafluoropropan-2-yl]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 130350015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).