3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene

C32H54O2 — CID 58444959

About 3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene

3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (PubChem CID 58444959) has the molecular formula C32H54O2 and a molecular weight of 470.78 g/mol. Its IUPAC name is 3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: 3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
• PubChem CID: 58444959
• Molecular Formula: C32H54O2
• Molecular Weight: 470.78 g/mol
• Exact Mass: 470.41
• IUPAC Name: 3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
• SMILES: CC(C)=CCCCC(C)C1CCC2C3CC=C4C(C)(C)C(C(C)OO)CCC4(C)C3CCC12C
• InChI: InChI=1S/C32H54O2/c1-21(2)11-9-10-12-22(3)25-14-15-27-24-13-16-29-30(5,6)26(23(4)34-33)17-20-32(29,8)28(24)18-19-31(25,27)7/h11,16,22-28,33H,9-10,12-15,17-20H2,1-8H3
• InChIKey: MVURURYEEWKBTO-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.78
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?

The IUPAC name of 3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (CID 58444959) is 3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for 3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?

The canonical SMILES for 3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is CC(C)=CCCCC(C)C1CCC2C3CC=C4C(C)(C)C(C(C)OO)CCC4(C)C3CCC12C.

What is the InChIKey of 3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?

The InChIKey is MVURURYEEWKBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O2/c1-21(2)11-9-10-12-22(3)25-14-15-27-24-13-16-29-30(5,6)26(23(4)34-33)17-20-32(29,8)28(24)18-19-31(25,27)7/h11,16,22-28,33H,9-10,12-15,17-20H2,1-8H3.

What are the key properties of 3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?

3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene has a molecular weight of 470.78 g/mol, XLogP of 9.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 58444959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).