(5'R,8'S,11'R,13'S,14'S,16'S,17'S)-11'-[4-(dimethylamino)phenyl]-5,5,13',16'-tetramethyl-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

C40H61NO6 — CID 70477371

About (5'R,8'S,11'R,13'S,14'S,16'S,17'S)-11'-[4-(dimethylamino)phenyl]-5,5,13',16'-tetramethyl-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,16'S,17'S)-11'-[4-(dimethylamino)phenyl]-5,5,13',16'-tetramethyl-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 70477371) has the molecular formula C40H61NO6 and a molecular weight of 651.93 g/mol. Its IUPAC name is (5'R,8'S,11'R,13'S,14'S,16'S,17'S)-11'-[4-(dimethylamino)phenyl]-5,5,13',16'-tetramethyl-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,16'S,17'S)-11'-[4-(dimethylamino)phenyl]-5,5,13',16'-tetramethyl-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: 70477371
• Molecular Formula: C40H61NO6
• Molecular Weight: 651.93 g/mol
• Exact Mass: 651.45
• IUPAC Name: (5'R,8'S,11'R,13'S,14'S,16'S,17'S)-11'-[4-(dimethylamino)phenyl]-5,5,13',16'-tetramethyl-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: C[C@H]1C[C@H]2[C@@H]3CC[C@@]4(O)CC5(CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@]2(C)[C@]1(O)CCCOC1CCCCO1)OCC(C)(C)CO5
• InChI: InChI=1S/C40H61NO6/c1-27-22-33-30-15-18-38(42)24-39(46-25-36(2,3)26-47-39)19-16-32(38)35(30)31(28-11-13-29(14-12-28)41(5)6)23-37(33,4)40(27,43)17-9-21-45-34-10-7-8-20-44-34/h11-14,27,30-31,33-34,42-43H,7-10,15-26H2,1-6H3/t27-,30-,31+,33-,34?,37-,38+,40-/m0/s1
• InChIKey: JOSLBKAEKITMOU-OVMCXYLASA-N
• XLogP: 7.35
• TPSA: 80.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.93
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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,16'S,17'S)-11'-[4-(dimethylamino)phenyl]-5,5,13',16'-tetramethyl-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,16'S,17'S)-11'-[4-(dimethylamino)phenyl]-5,5,13',16'-tetramethyl-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 70477371) is (5'R,8'S,11'R,13'S,14'S,16'S,17'S)-11'-[4-(dimethylamino)phenyl]-5,5,13',16'-tetramethyl-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,16'S,17'S)-11'-[4-(dimethylamino)phenyl]-5,5,13',16'-tetramethyl-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,16'S,17'S)-11'-[4-(dimethylamino)phenyl]-5,5,13',16'-tetramethyl-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 C[C@H]1C[C@H]2[C@@H]3CC[C@@]4(O)CC5(CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@]2(C)[C@]1(O)CCCOC1CCCCO1)OCC(C)(C)CO5.

What is the InChIKey of (5'R,8'S,11'R,13'S,14'S,16'S,17'S)-11'-[4-(dimethylamino)phenyl]-5,5,13',16'-tetramethyl-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 JOSLBKAEKITMOU-OVMCXYLASA-N. The full InChI is InChI=1S/C40H61NO6/c1-27-22-33-30-15-18-38(42)24-39(46-25-36(2,3)26-47-39)19-16-32(38)35(30)31(28-11-13-29(14-12-28)41(5)6)23-37(33,4)40(27,43)17-9-21-45-34-10-7-8-20-44-34/h11-14,27,30-31,33-34,42-43H,7-10,15-26H2,1-6H3/t27-,30-,31+,33-,34?,37-,38+,40-/m0/s1.

What are the key properties of (5'R,8'S,11'R,13'S,14'S,16'S,17'S)-11'-[4-(dimethylamino)phenyl]-5,5,13',16'-tetramethyl-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,16'S,17'S)-11'-[4-(dimethylamino)phenyl]-5,5,13',16'-tetramethyl-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 651.93 g/mol, XLogP of 7.35, 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,16'S,17'S)-11'-[4-(dimethylamino)phenyl]-5,5,13',16'-tetramethyl-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 70477371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).