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

C29H52O2 — CID 58324049

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

3-(1-hydroperoxyethyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 58324049) has the molecular formula C29H52O2 and a molecular weight of 432.73 g/mol. Its IUPAC name is 3-(1-hydroperoxyethyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: 3-(1-hydroperoxyethyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 58324049
• Molecular Formula: C29H52O2
• Molecular Weight: 432.73 g/mol
• Exact Mass: 432.40
• IUPAC Name: 3-(1-hydroperoxyethyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CC(C)CCCC(C)C1CCC2C3CCC4CC(C(C)OO)CCC4(C)C3CCC12C
• InChI: InChI=1S/C29H52O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-23-18-22(21(4)31-30)14-16-28(23,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3
• InChIKey: VXBKALGZADEHDU-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.73
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of 3-(1-hydroperoxyethyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 58324049) is 3-(1-hydroperoxyethyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

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

The canonical SMILES for 3-(1-hydroperoxyethyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is CC(C)CCCC(C)C1CCC2C3CCC4CC(C(C)OO)CCC4(C)C3CCC12C.

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

The InChIKey is VXBKALGZADEHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-23-18-22(21(4)31-30)14-16-28(23,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3.

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

3-(1-hydroperoxyethyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 432.73 g/mol, XLogP of 8.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-hydroperoxyethyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 58324049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).