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

C31H43NO4 — CID 88985652

About (11'R,13'S)-11'-(4-methanimidoylphenyl)-5,5,13',17'-tetramethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

(11'R,13'S)-11'-(4-methanimidoylphenyl)-5,5,13',17'-tetramethylspiro[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 88985652) has the molecular formula C31H43NO4 and a molecular weight of 493.69 g/mol. Its IUPAC name is (11'R,13'S)-11'-(4-methanimidoylphenyl)-5,5,13',17'-tetramethylspiro[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: (11'R,13'S)-11'-(4-methanimidoylphenyl)-5,5,13',17'-tetramethylspiro[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: 88985652
• Molecular Formula: C31H43NO4
• Molecular Weight: 493.69 g/mol
• Exact Mass: 493.32
• IUPAC Name: (11'R,13'S)-11'-(4-methanimidoylphenyl)-5,5,13',17'-tetramethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
• SMILES: [H]/N=C/c1ccc([C@H]2C[C@@]3(C)C(CCC3(C)O)C3CCC4(O)CC5(CCC4=C32)OCC(C)(C)CO5)cc1
• InChI: InChI=1S/C31H43NO4/c1-27(2)18-35-31(36-19-27)14-11-25-26-22(9-13-30(25,34)17-31)24-10-12-29(4,33)28(24,3)15-23(26)21-7-5-20(16-32)6-8-21/h5-8,16,22-24,32-34H,9-15,17-19H2,1-4H3/b32-16+/t22?,23-,24?,28+,29?,30?/m1/s1
• InChIKey: VAJYHFSGLMBXNW-PAJTURMESA-N
• XLogP: 5.73
• TPSA: 82.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.69
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11'R,13'S)-11'-(4-methanimidoylphenyl)-5,5,13',17'-tetramethylspiro[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 (11'R,13'S)-11'-(4-methanimidoylphenyl)-5,5,13',17'-tetramethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (CID 88985652) is (11'R,13'S)-11'-(4-methanimidoylphenyl)-5,5,13',17'-tetramethylspiro[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 (11'R,13'S)-11'-(4-methanimidoylphenyl)-5,5,13',17'-tetramethylspiro[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 (11'R,13'S)-11'-(4-methanimidoylphenyl)-5,5,13',17'-tetramethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is [H]/N=C/c1ccc([C@H]2C[C@@]3(C)C(CCC3(C)O)C3CCC4(O)CC5(CCC4=C32)OCC(C)(C)CO5)cc1.

What is the InChIKey of (11'R,13'S)-11'-(4-methanimidoylphenyl)-5,5,13',17'-tetramethylspiro[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 VAJYHFSGLMBXNW-PAJTURMESA-N. The full InChI is InChI=1S/C31H43NO4/c1-27(2)18-35-31(36-19-27)14-11-25-26-22(9-13-30(25,34)17-31)24-10-12-29(4,33)28(24,3)15-23(26)21-7-5-20(16-32)6-8-21/h5-8,16,22-24,32-34H,9-15,17-19H2,1-4H3/b32-16+/t22?,23-,24?,28+,29?,30?/m1/s1.

What are the key properties of (11'R,13'S)-11'-(4-methanimidoylphenyl)-5,5,13',17'-tetramethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?

(11'R,13'S)-11'-(4-methanimidoylphenyl)-5,5,13',17'-tetramethylspiro[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 493.69 g/mol, XLogP of 5.73, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11'R,13'S)-11'-(4-methanimidoylphenyl)-5,5,13',17'-tetramethylspiro[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 88985652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).