(5'R,8'S,11'R,13'S,14'S,17'R)-11'-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile

C37H57NO5Si2 — CID 71236581

About (5'R,8'S,11'R,13'S,14'S,17'R)-11'-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile

(5'R,8'S,11'R,13'S,14'S,17'R)-11'-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile (PubChem CID 71236581) has the molecular formula C37H57NO5Si2 and a molecular weight of 652.04 g/mol. Its IUPAC name is (5'R,8'S,11'R,13'S,14'S,17'R)-11'-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile.

Molecular Properties

• Compound Name: (5'R,8'S,11'R,13'S,14'S,17'R)-11'-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile
• PubChem CID: 71236581
• Molecular Formula: C37H57NO5Si2
• Molecular Weight: 652.04 g/mol
• Exact Mass: 651.38
• IUPAC Name: (5'R,8'S,11'R,13'S,14'S,17'R)-11'-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile
• SMILES: CC(C)(C)[Si](C)(C)OCc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(C#N)O[Si](C)(C)C)[C@@H]3CC[C@@]4(O)CC5(CCC4=C32)OCCO5)cc1
• InChI: InChI=1S/C37H57NO5Si2/c1-33(2,3)45(8,9)42-23-26-10-12-27(13-11-26)29-22-34(4)30(15-18-36(34,25-38)43-44(5,6)7)28-14-17-35(39)24-37(40-20-21-41-37)19-16-31(35)32(28)29/h10-13,28-30,39H,14-24H2,1-9H3/t28-,29+,30-,34-,35+,36-/m0/s1
• InChIKey: BHJRAXYOKULNNN-ZYUVOPAVSA-N
• XLogP: 8.59
• TPSA: 80.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.04
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile?

The IUPAC name of (5'R,8'S,11'R,13'S,14'S,17'R)-11'-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile (CID 71236581) is (5'R,8'S,11'R,13'S,14'S,17'R)-11'-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile.

What is the SMILES notation for (5'R,8'S,11'R,13'S,14'S,17'R)-11'-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile?

The canonical SMILES for (5'R,8'S,11'R,13'S,14'S,17'R)-11'-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile is CC(C)(C)[Si](C)(C)OCc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(C#N)O[Si](C)(C)C)[C@@H]3CC[C@@]4(O)CC5(CCC4=C32)OCCO5)cc1.

What is the InChIKey of (5'R,8'S,11'R,13'S,14'S,17'R)-11'-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile?

The InChIKey is BHJRAXYOKULNNN-ZYUVOPAVSA-N. The full InChI is InChI=1S/C37H57NO5Si2/c1-33(2,3)45(8,9)42-23-26-10-12-27(13-11-26)29-22-34(4)30(15-18-36(34,25-38)43-44(5,6)7)28-14-17-35(39)24-37(40-20-21-41-37)19-16-31(35)32(28)29/h10-13,28-30,39H,14-24H2,1-9H3/t28-,29+,30-,34-,35+,36-/m0/s1.

What are the key properties of (5'R,8'S,11'R,13'S,14'S,17'R)-11'-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile?

(5'R,8'S,11'R,13'S,14'S,17'R)-11'-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile has a molecular weight of 652.04 g/mol, XLogP of 8.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5'-hydroxy-13'-methyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile is sourced from PubChem (CID 71236581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).