4-[10,13-dimethyl-3-[2-(2-methylphenoxy)ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

C33H50O4 — CID 142845286

About 4-[10,13-dimethyl-3-[2-(2-methylphenoxy)ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

4-[10,13-dimethyl-3-[2-(2-methylphenoxy)ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 142845286) has the molecular formula C33H50O4 and a molecular weight of 510.76 g/mol. Its IUPAC name is 4-[10,13-dimethyl-3-[2-(2-methylphenoxy)ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

• Compound Name: 4-[10,13-dimethyl-3-[2-(2-methylphenoxy)ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• PubChem CID: 142845286
• Molecular Formula: C33H50O4
• Molecular Weight: 510.76 g/mol
• Exact Mass: 510.37
• IUPAC Name: 4-[10,13-dimethyl-3-[2-(2-methylphenoxy)ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• SMILES: Cc1ccccc1OCCOC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1
• InChI: InChI=1S/C33H50O4/c1-22(9-14-31(34)35)27-12-13-28-26-11-10-24-21-25(36-19-20-37-30-8-6-5-7-23(30)2)15-17-32(24,3)29(26)16-18-33(27,28)4/h5-8,22,24-29H,9-21H2,1-4H3,(H,34,35)
• InChIKey: NNCAEHLSEIQGNG-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.76
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[10,13-dimethyl-3-[2-(2-methylphenoxy)ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

The IUPAC name of 4-[10,13-dimethyl-3-[2-(2-methylphenoxy)ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 142845286) is 4-[10,13-dimethyl-3-[2-(2-methylphenoxy)ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

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

The canonical SMILES for 4-[10,13-dimethyl-3-[2-(2-methylphenoxy)ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is Cc1ccccc1OCCOC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1.

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

The InChIKey is NNCAEHLSEIQGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O4/c1-22(9-14-31(34)35)27-12-13-28-26-11-10-24-21-25(36-19-20-37-30-8-6-5-7-23(30)2)15-17-32(24,3)29(26)16-18-33(27,28)4/h5-8,22,24-29H,9-21H2,1-4H3,(H,34,35).

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

4-[10,13-dimethyl-3-[2-(2-methylphenoxy)ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 510.76 g/mol, XLogP of 7.92, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10,13-dimethyl-3-[2-(2-methylphenoxy)ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 142845286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).