(11'R)-3'-[tert-butyl(diphenyl)silyl]oxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-11'-ol

C36H44O4Si — CID 59032115

About (11'R)-3'-[tert-butyl(diphenyl)silyl]oxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-11'-ol

(11'R)-3'-[tert-butyl(diphenyl)silyl]oxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-11'-ol (PubChem CID 59032115) has the molecular formula C36H44O4Si and a molecular weight of 568.83 g/mol. Its IUPAC name is (11'R)-3'-[tert-butyl(diphenyl)silyl]oxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-11'-ol.

Molecular Properties

• Compound Name: (11'R)-3'-[tert-butyl(diphenyl)silyl]oxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-11'-ol
• PubChem CID: 59032115
• Molecular Formula: C36H44O4Si
• Molecular Weight: 568.83 g/mol
• Exact Mass: 568.30
• IUPAC Name: (11'R)-3'-[tert-butyl(diphenyl)silyl]oxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-11'-ol
• SMILES: CC12C[C@@H](O)C3c4ccc(O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)cc4CCC3C1CCC21OCCO1
• InChI: InChI=1S/C36H44O4Si/c1-34(2,3)41(27-11-7-5-8-12-27,28-13-9-6-10-14-28)40-26-16-18-29-25(23-26)15-17-30-31-19-20-36(38-21-22-39-36)35(31,4)24-32(37)33(29)30/h5-14,16,18,23,30-33,37H,15,17,19-22,24H2,1-4H3/t30?,31?,32-,33?,35?/m1/s1
• InChIKey: SMYPKNGBPINLQR-JPBSOONLSA-N
• XLogP: 6.20
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.83
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11'R)-3'-[tert-butyl(diphenyl)silyl]oxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-11'-ol?

The IUPAC name of (11'R)-3'-[tert-butyl(diphenyl)silyl]oxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-11'-ol (CID 59032115) is (11'R)-3'-[tert-butyl(diphenyl)silyl]oxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-11'-ol.

What is the SMILES notation for (11'R)-3'-[tert-butyl(diphenyl)silyl]oxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-11'-ol?

The canonical SMILES for (11'R)-3'-[tert-butyl(diphenyl)silyl]oxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-11'-ol is CC12C[C@@H](O)C3c4ccc(O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)cc4CCC3C1CCC21OCCO1.

What is the InChIKey of (11'R)-3'-[tert-butyl(diphenyl)silyl]oxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-11'-ol?

The InChIKey is SMYPKNGBPINLQR-JPBSOONLSA-N. The full InChI is InChI=1S/C36H44O4Si/c1-34(2,3)41(27-11-7-5-8-12-27,28-13-9-6-10-14-28)40-26-16-18-29-25(23-26)15-17-30-31-19-20-36(38-21-22-39-36)35(31,4)24-32(37)33(29)30/h5-14,16,18,23,30-33,37H,15,17,19-22,24H2,1-4H3/t30?,31?,32-,33?,35?/m1/s1.

What are the key properties of (11'R)-3'-[tert-butyl(diphenyl)silyl]oxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-11'-ol?

(11'R)-3'-[tert-butyl(diphenyl)silyl]oxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-11'-ol has a molecular weight of 568.83 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11'R)-3'-[tert-butyl(diphenyl)silyl]oxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-11'-ol is sourced from PubChem (CID 59032115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).