5-[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]phenanthren-3-yl]-5-hydroperoxypentanoic acid

C32H56O4 — CID 118403316

About 5-[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]phenanthren-3-yl]-5-hydroperoxypentanoic acid

5-[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]phenanthren-3-yl]-5-hydroperoxypentanoic acid (PubChem CID 118403316) has the molecular formula C32H56O4 and a molecular weight of 504.80 g/mol. Its IUPAC name is 5-[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]phenanthren-3-yl]-5-hydroperoxypentanoic acid.

Molecular Properties

• Compound Name: 5-[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]phenanthren-3-yl]-5-hydroperoxypentanoic acid
• PubChem CID: 118403316
• Molecular Formula: C32H56O4
• Molecular Weight: 504.80 g/mol
• Exact Mass: 504.42
• IUPAC Name: 5-[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]phenanthren-3-yl]-5-hydroperoxypentanoic acid
• SMILES: CC(C)CCCC(C)C1CCC2C3CCC4CC(C(CCCC(=O)O)OO)CCC4(C)C3CCC12C
• InChI: InChI=1S/C32H56O4/c1-21(2)8-6-9-22(3)26-14-15-27-25-13-12-24-20-23(29(36-35)10-7-11-30(33)34)16-18-31(24,4)28(25)17-19-32(26,27)5/h21-29,35H,6-20H2,1-5H3,(H,33,34)
• InChIKey: SYVHHDBOOZIODE-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.80
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 5-[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]phenanthren-3-yl]-5-hydroperoxypentanoic acid?

The IUPAC name of 5-[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]phenanthren-3-yl]-5-hydroperoxypentanoic acid (CID 118403316) is 5-[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]phenanthren-3-yl]-5-hydroperoxypentanoic acid.

What is the SMILES notation for 5-[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]phenanthren-3-yl]-5-hydroperoxypentanoic acid?

The canonical SMILES for 5-[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]phenanthren-3-yl]-5-hydroperoxypentanoic acid is CC(C)CCCC(C)C1CCC2C3CCC4CC(C(CCCC(=O)O)OO)CCC4(C)C3CCC12C.

What is the InChIKey of 5-[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]phenanthren-3-yl]-5-hydroperoxypentanoic acid?

The InChIKey is SYVHHDBOOZIODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O4/c1-21(2)8-6-9-22(3)26-14-15-27-25-13-12-24-20-23(29(36-35)10-7-11-30(33)34)16-18-31(24,4)28(25)17-19-32(26,27)5/h21-29,35H,6-20H2,1-5H3,(H,33,34).

What are the key properties of 5-[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]phenanthren-3-yl]-5-hydroperoxypentanoic acid?

5-[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]phenanthren-3-yl]-5-hydroperoxypentanoic acid has a molecular weight of 504.80 g/mol, XLogP of 8.84, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[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]phenanthren-3-yl]-5-hydroperoxypentanoic acid is sourced from PubChem (CID 118403316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).