(5'R,8'S,11'R,13'S,14'R,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-pyridin-3-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

C42H57NO6 — CID 22846829

About (5'R,8'S,11'R,13'S,14'R,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-pyridin-3-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'R,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-pyridin-3-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 22846829) has the molecular formula C42H57NO6 and a molecular weight of 671.92 g/mol. Its IUPAC name is (5'R,8'S,11'R,13'S,14'R,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-pyridin-3-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'R,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-pyridin-3-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: 22846829
• Molecular Formula: C42H57NO6
• Molecular Weight: 671.92 g/mol
• Exact Mass: 671.42
• IUPAC Name: (5'R,8'S,11'R,13'S,14'R,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-pyridin-3-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(-c3cccnc3)cc2)OC1
• InChI: InChI=1S/C42H57NO6/c1-38(2)27-48-42(49-28-38)20-16-35-37-32(14-18-40(35,44)26-42)34-15-19-41(45,17-7-23-47-36-9-4-5-22-46-36)39(34,3)24-33(37)30-12-10-29(11-13-30)31-8-6-21-43-25-31/h6,8,10-13,21,25,32-34,36,44-45H,4-5,7,9,14-20,22-24,26-28H2,1-3H3/t32-,33+,34+,36?,39-,40+,41+/m0/s1
• InChIKey: BZQMIHNUPAWUKQ-KXPBXUNKSA-N
• XLogP: 8.10
• TPSA: 90.27 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	671.92
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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'R,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-pyridin-3-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'R,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-pyridin-3-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 22846829) is (5'R,8'S,11'R,13'S,14'R,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-pyridin-3-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'R,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-pyridin-3-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'R,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-pyridin-3-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(-c3cccnc3)cc2)OC1.

What is the InChIKey of (5'R,8'S,11'R,13'S,14'R,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-pyridin-3-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 BZQMIHNUPAWUKQ-KXPBXUNKSA-N. The full InChI is InChI=1S/C42H57NO6/c1-38(2)27-48-42(49-28-38)20-16-35-37-32(14-18-40(35,44)26-42)34-15-19-41(45,17-7-23-47-36-9-4-5-22-46-36)39(34,3)24-33(37)30-12-10-29(11-13-30)31-8-6-21-43-25-31/h6,8,10-13,21,25,32-34,36,44-45H,4-5,7,9,14-20,22-24,26-28H2,1-3H3/t32-,33+,34+,36?,39-,40+,41+/m0/s1.

What are the key properties of (5'R,8'S,11'R,13'S,14'R,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-pyridin-3-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'R,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-pyridin-3-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 671.92 g/mol, XLogP of 8.10, 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'R,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)propyl]-11'-(4-pyridin-3-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 22846829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).