1-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]piperidine

C25H35NO2 — CID 164675204

About 1-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]piperidine

1-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]piperidine (PubChem CID 164675204) has the molecular formula C25H35NO2 and a molecular weight of 381.56 g/mol. Its IUPAC name is 1-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]piperidine.

Molecular Properties

• Compound Name: 1-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]piperidine
• PubChem CID: 164675204
• Molecular Formula: C25H35NO2
• Molecular Weight: 381.56 g/mol
• Exact Mass: 381.27
• IUPAC Name: 1-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]piperidine
• SMILES: C[C@]12CC[C@@H]3c4ccc(N5CCCCC5)cc4CC[C@H]3[C@@H]1CCC21OCCO1
• InChI: InChI=1S/C25H35NO2/c1-24-11-9-21-20-8-6-19(26-13-3-2-4-14-26)17-18(20)5-7-22(21)23(24)10-12-25(24)27-15-16-28-25/h6,8,17,21-23H,2-5,7,9-16H2,1H3/t21-,22-,23+,24+/m1/s1
• InChIKey: YAULRIMWZZLDCK-LWSSLDFYSA-N
• XLogP: 5.28
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.56
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]piperidine (CID 164675204) is 1-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]piperidine.

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

The canonical SMILES for 1-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]piperidine is C[C@]12CC[C@@H]3c4ccc(N5CCCCC5)cc4CC[C@H]3[C@@H]1CCC21OCCO1.

What is the InChIKey of 1-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]piperidine?

The InChIKey is YAULRIMWZZLDCK-LWSSLDFYSA-N. The full InChI is InChI=1S/C25H35NO2/c1-24-11-9-21-20-8-6-19(26-13-3-2-4-14-26)17-18(20)5-7-22(21)23(24)10-12-25(24)27-15-16-28-25/h6,8,17,21-23H,2-5,7,9-16H2,1H3/t21-,22-,23+,24+/m1/s1.

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

1-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]piperidine has a molecular weight of 381.56 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]piperidine is sourced from PubChem (CID 164675204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).