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

C42H63NO6 — CID 70477380

About (5'R,8'S,11'R,13'S,14'S,17'R)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-piperidin-1-ylphenyl)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)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-piperidin-1-ylphenyl)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 70477380) has the molecular formula C42H63NO6 and a molecular weight of 677.97 g/mol. Its IUPAC name is (5'R,8'S,11'R,13'S,14'S,17'R)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-piperidin-1-ylphenyl)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)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-piperidin-1-ylphenyl)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: 70477380
• Molecular Formula: C42H63NO6
• Molecular Weight: 677.97 g/mol
• Exact Mass: 677.47
• IUPAC Name: (5'R,8'S,11'R,13'S,14'S,17'R)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-piperidin-1-ylphenyl)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=C4[C@@H](CC[C@@]3(O)C2)[C@@H]2CC[C@@](O)(CCCOC3CCCCO3)[C@@]2(C)C[C@@H]4c2ccc(N3CCCCC3)cc2)OC1
• InChI: InChI=1S/C42H63NO6/c1-38(2)28-48-42(49-29-38)21-17-35-37-32(15-19-40(35,44)27-42)34-16-20-41(45,18-9-25-47-36-10-5-8-24-46-36)39(34,3)26-33(37)30-11-13-31(14-12-30)43-22-6-4-7-23-43/h11-14,32-34,36,44-45H,4-10,15-29H2,1-3H3/t32-,33+,34-,36?,39-,40+,41-/m0/s1
• InChIKey: BKWHHMSNSJACIU-REQBQNDFSA-N
• XLogP: 8.03
• TPSA: 80.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.97
LogP ≤ 5	8.03
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,17'R)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-piperidin-1-ylphenyl)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)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-piperidin-1-ylphenyl)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 70477380) is (5'R,8'S,11'R,13'S,14'S,17'R)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-piperidin-1-ylphenyl)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)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-piperidin-1-ylphenyl)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)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-piperidin-1-ylphenyl)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=C4[C@@H](CC[C@@]3(O)C2)[C@@H]2CC[C@@](O)(CCCOC3CCCCO3)[C@@]2(C)C[C@@H]4c2ccc(N3CCCCC3)cc2)OC1.

What is the InChIKey of (5'R,8'S,11'R,13'S,14'S,17'R)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-piperidin-1-ylphenyl)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 BKWHHMSNSJACIU-REQBQNDFSA-N. The full InChI is InChI=1S/C42H63NO6/c1-38(2)28-48-42(49-29-38)21-17-35-37-32(15-19-40(35,44)27-42)34-16-20-41(45,18-9-25-47-36-10-5-8-24-46-36)39(34,3)26-33(37)30-11-13-31(14-12-30)43-22-6-4-7-23-43/h11-14,32-34,36,44-45H,4-10,15-29H2,1-3H3/t32-,33+,34-,36?,39-,40+,41-/m0/s1.

What are the key properties of (5'R,8'S,11'R,13'S,14'S,17'R)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-piperidin-1-ylphenyl)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)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-piperidin-1-ylphenyl)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 677.97 g/mol, XLogP of 8.03, 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)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-piperidin-1-ylphenyl)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 70477380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).