3-benzyl-17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C29H38O — CID 142068323

About 3-benzyl-17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

3-benzyl-17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 142068323) has the molecular formula C29H38O and a molecular weight of 402.62 g/mol. Its IUPAC name is 3-benzyl-17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: 3-benzyl-17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• PubChem CID: 142068323
• Molecular Formula: C29H38O
• Molecular Weight: 402.62 g/mol
• Exact Mass: 402.29
• IUPAC Name: 3-benzyl-17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• SMILES: CCCCOC1CCC2C3CCc4cc(Cc5ccccc5)ccc4C3CCC12C
• InChI: InChI=1S/C29H38O/c1-3-4-18-30-28-15-14-27-26-13-11-23-20-22(19-21-8-6-5-7-9-21)10-12-24(23)25(26)16-17-29(27,28)2/h5-10,12,20,25-28H,3-4,11,13-19H2,1-2H3
• InChIKey: UTPCTLSRMPFFFW-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.62
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The IUPAC name of 3-benzyl-17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 142068323) is 3-benzyl-17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for 3-benzyl-17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The canonical SMILES for 3-benzyl-17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is CCCCOC1CCC2C3CCc4cc(Cc5ccccc5)ccc4C3CCC12C.

What is the InChIKey of 3-benzyl-17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The InChIKey is UTPCTLSRMPFFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O/c1-3-4-18-30-28-15-14-27-26-13-11-23-20-22(19-21-8-6-5-7-9-21)10-12-24(23)25(26)16-17-29(27,28)2/h5-10,12,20,25-28H,3-4,11,13-19H2,1-2H3.

What are the key properties of 3-benzyl-17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

3-benzyl-17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 402.62 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 142068323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).