3-(1-hydroperoxyethyl)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

C32H54O2 — CID 58289285

About 3-(1-hydroperoxyethyl)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

3-(1-hydroperoxyethyl)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 58289285) has the molecular formula C32H54O2 and a molecular weight of 470.78 g/mol. Its IUPAC name is 3-(1-hydroperoxyethyl)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: 3-(1-hydroperoxyethyl)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 58289285
• Molecular Formula: C32H54O2
• Molecular Weight: 470.78 g/mol
• Exact Mass: 470.41
• IUPAC Name: 3-(1-hydroperoxyethyl)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CC(C)=CCCC(C)C1CCC2(C)C3CC=C4C(C)(C)C(C(C)OO)CCC4(C)C3CCC12C
• InChI: InChI=1S/C32H54O2/c1-21(2)11-10-12-22(3)24-16-19-32(9)27-13-14-28-29(5,6)25(23(4)34-33)15-18-30(28,7)26(27)17-20-31(24,32)8/h11,14,22-27,33H,10,12-13,15-20H2,1-9H3
• InChIKey: CPKOAQZDNMTAQU-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• 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': '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)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of 3-(1-hydroperoxyethyl)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (CID 58289285) is 3-(1-hydroperoxyethyl)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for 3-(1-hydroperoxyethyl)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for 3-(1-hydroperoxyethyl)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is CC(C)=CCCC(C)C1CCC2(C)C3CC=C4C(C)(C)C(C(C)OO)CCC4(C)C3CCC12C.

What is the InChIKey of 3-(1-hydroperoxyethyl)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?

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

What are the key properties of 3-(1-hydroperoxyethyl)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?

3-(1-hydroperoxyethyl)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 470.78 g/mol, XLogP of 9.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-hydroperoxyethyl)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 58289285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).