3-cyclobutyl-17-(2-methoxypropan-2-yloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;2,2-dimethylbutane

C32H52O2 — CID 142203043

About 3-cyclobutyl-17-(2-methoxypropan-2-yloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;2,2-dimethylbutane

3-cyclobutyl-17-(2-methoxypropan-2-yloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;2,2-dimethylbutane (PubChem CID 142203043) has the molecular formula C32H52O2 and a molecular weight of 468.77 g/mol. Its IUPAC name is 3-cyclobutyl-17-(2-methoxypropan-2-yloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;2,2-dimethylbutane.

Molecular Properties

• Compound Name: 3-cyclobutyl-17-(2-methoxypropan-2-yloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;2,2-dimethylbutane
• PubChem CID: 142203043
• Molecular Formula: C32H52O2
• Molecular Weight: 468.77 g/mol
• Exact Mass: 468.40
• IUPAC Name: 3-cyclobutyl-17-(2-methoxypropan-2-yloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;2,2-dimethylbutane
• SMILES: CCC(C)(C)C.COC(C)(C)OC1CCC2C3CCc4cc(C5CCC5)ccc4C3CCC12C
• InChI: InChI=1S/C26H38O2.C6H14/c1-25(2,27-4)28-24-13-12-23-22-11-9-19-16-18(17-6-5-7-17)8-10-20(19)21(22)14-15-26(23,24)3;1-5-6(2,3)4/h8,10,16-17,21-24H,5-7,9,11-15H2,1-4H3;5H2,1-4H3
• InChIKey: FSLRZXTWTLJFCQ-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.77
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-17-(2-methoxypropan-2-yloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;2,2-dimethylbutane?

The IUPAC name of 3-cyclobutyl-17-(2-methoxypropan-2-yloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;2,2-dimethylbutane (CID 142203043) is 3-cyclobutyl-17-(2-methoxypropan-2-yloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;2,2-dimethylbutane.

What is the SMILES notation for 3-cyclobutyl-17-(2-methoxypropan-2-yloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;2,2-dimethylbutane?

The canonical SMILES for 3-cyclobutyl-17-(2-methoxypropan-2-yloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;2,2-dimethylbutane is CCC(C)(C)C.COC(C)(C)OC1CCC2C3CCc4cc(C5CCC5)ccc4C3CCC12C.

What is the InChIKey of 3-cyclobutyl-17-(2-methoxypropan-2-yloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;2,2-dimethylbutane?

The InChIKey is FSLRZXTWTLJFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O2.C6H14/c1-25(2,27-4)28-24-13-12-23-22-11-9-19-16-18(17-6-5-7-17)8-10-20(19)21(22)14-15-26(23,24)3;1-5-6(2,3)4/h8,10,16-17,21-24H,5-7,9,11-15H2,1-4H3;5H2,1-4H3.

What are the key properties of 3-cyclobutyl-17-(2-methoxypropan-2-yloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;2,2-dimethylbutane?

3-cyclobutyl-17-(2-methoxypropan-2-yloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;2,2-dimethylbutane has a molecular weight of 468.77 g/mol, XLogP of 9.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-17-(2-methoxypropan-2-yloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;2,2-dimethylbutane is sourced from PubChem (CID 142203043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).