(8S,9R,13R,14R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene

C25H28O — CID 131700269

About (8S,9R,13R,14R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene

(8S,9R,13R,14R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene (PubChem CID 131700269) has the molecular formula C25H28O and a molecular weight of 344.50 g/mol. Its IUPAC name is (8S,9R,13R,14R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (8S,9R,13R,14R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
• PubChem CID: 131700269
• Molecular Formula: C25H28O
• Molecular Weight: 344.50 g/mol
• Exact Mass: 344.21
• IUPAC Name: (8S,9R,13R,14R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
• SMILES: C[C@@]12C=CC[C@@H]1[C@@H]1CCc3cc(OCc4ccccc4)ccc3[C@@H]1CC2
• InChI: InChI=1S/C25H28O/c1-25-14-5-8-24(25)23-11-9-19-16-20(10-12-21(19)22(23)13-15-25)26-17-18-6-3-2-4-7-18/h2-7,10,12,14,16,22-24H,8-9,11,13,15,17H2,1H3/t22-,23+,24+,25-/m0/s1
• InChIKey: VAHVWDBSHRYVAP-LIONHTAISA-N
• XLogP: 6.29
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.50
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9R,13R,14R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene?

The IUPAC name of (8S,9R,13R,14R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene (CID 131700269) is (8S,9R,13R,14R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for (8S,9R,13R,14R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene?

The canonical SMILES for (8S,9R,13R,14R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene is C[C@@]12C=CC[C@@H]1[C@@H]1CCc3cc(OCc4ccccc4)ccc3[C@@H]1CC2.

What is the InChIKey of (8S,9R,13R,14R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene?

The InChIKey is VAHVWDBSHRYVAP-LIONHTAISA-N. The full InChI is InChI=1S/C25H28O/c1-25-14-5-8-24(25)23-11-9-19-16-20(10-12-21(19)22(23)13-15-25)26-17-18-6-3-2-4-7-18/h2-7,10,12,14,16,22-24H,8-9,11,13,15,17H2,1H3/t22-,23+,24+,25-/m0/s1.

What are the key properties of (8S,9R,13R,14R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene?

(8S,9R,13R,14R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene has a molecular weight of 344.50 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,13R,14R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 131700269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).