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

C43H61NO6 — CID 70477416

About (5'R,8'S,11'R,13'S,14'S,17'R)-11'-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]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'R)-11'-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]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 70477416) has the molecular formula C43H61NO6 and a molecular weight of 687.96 g/mol. Its IUPAC name is (5'R,8'S,11'R,13'S,14'S,17'R)-11'-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]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'R)-11'-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]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: 70477416
• Molecular Formula: C43H61NO6
• Molecular Weight: 687.96 g/mol
• Exact Mass: 687.45
• IUPAC Name: (5'R,8'S,11'R,13'S,14'S,17'R)-11'-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]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: Cc1ccc(C)n1-c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)CCCOC3CCCCO3)[C@@H]3CC[C@@]4(O)CC5(CCC4=C32)OCC(C)(C)CO5)cc1
• InChI: InChI=1S/C43H61NO6/c1-29-10-11-30(2)44(29)32-14-12-31(13-15-32)34-25-40(5)35(17-21-42(40,46)19-8-24-48-37-9-6-7-23-47-37)33-16-20-41(45)26-43(22-18-36(41)38(33)34)49-27-39(3,4)28-50-43/h10-15,33-35,37,45-46H,6-9,16-28H2,1-5H3/t33-,34+,35-,37?,40-,41+,42-/m0/s1
• InChIKey: BDYQVYVSVQDWAY-GNLPEUGRSA-N
• XLogP: 8.44
• TPSA: 82.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.96
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5'R,8'S,11'R,13'S,14'S,17'R)-11'-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]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'R)-11'-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]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 70477416) is (5'R,8'S,11'R,13'S,14'S,17'R)-11'-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]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'R)-11'-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]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'R)-11'-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]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 Cc1ccc(C)n1-c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)CCCOC3CCCCO3)[C@@H]3CC[C@@]4(O)CC5(CCC4=C32)OCC(C)(C)CO5)cc1.

What is the InChIKey of (5'R,8'S,11'R,13'S,14'S,17'R)-11'-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]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 BDYQVYVSVQDWAY-GNLPEUGRSA-N. The full InChI is InChI=1S/C43H61NO6/c1-29-10-11-30(2)44(29)32-14-12-31(13-15-32)34-25-40(5)35(17-21-42(40,46)19-8-24-48-37-9-6-7-23-47-37)33-16-20-41(45)26-43(22-18-36(41)38(33)34)49-27-39(3,4)28-50-43/h10-15,33-35,37,45-46H,6-9,16-28H2,1-5H3/t33-,34+,35-,37?,40-,41+,42-/m0/s1.

What are the key properties of (5'R,8'S,11'R,13'S,14'S,17'R)-11'-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]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'R)-11'-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]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 687.96 g/mol, XLogP of 8.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5'R,8'S,11'R,13'S,14'S,17'R)-11'-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]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 70477416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).