2-(2-hexoxyphenyl)propanoic acid;(8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C33H48O5 — CID 118646126

About 2-(2-hexoxyphenyl)propanoic acid;(8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

2-(2-hexoxyphenyl)propanoic acid;(8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 118646126) has the molecular formula C33H48O5 and a molecular weight of 524.74 g/mol. Its IUPAC name is 2-(2-hexoxyphenyl)propanoic acid;(8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 2-(2-hexoxyphenyl)propanoic acid;(8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 118646126
• Molecular Formula: C33H48O5
• Molecular Weight: 524.74 g/mol
• Exact Mass: 524.35
• IUPAC Name: 2-(2-hexoxyphenyl)propanoic acid;(8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: CCCCCCOc1ccccc1C(C)C(=O)O.C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O
• InChI: InChI=1S/C18H26O2.C15H22O3/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;1-3-4-5-8-11-18-14-10-7-6-9-13(14)12(2)15(16)17/h10,13-17,20H,2-9H2,1H3;6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,16,17)/t13-,14+,15+,16-,17-,18-;/m0./s1
• InChIKey: ZXQPNXQOBCWATR-OGVPJBRJSA-N
• XLogP: 7.32
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.74
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-hexoxyphenyl)propanoic acid;(8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of 2-(2-hexoxyphenyl)propanoic acid;(8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 118646126) is 2-(2-hexoxyphenyl)propanoic acid;(8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for 2-(2-hexoxyphenyl)propanoic acid;(8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for 2-(2-hexoxyphenyl)propanoic acid;(8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is CCCCCCOc1ccccc1C(C)C(=O)O.C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O.

What is the InChIKey of 2-(2-hexoxyphenyl)propanoic acid;(8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is ZXQPNXQOBCWATR-OGVPJBRJSA-N. The full InChI is InChI=1S/C18H26O2.C15H22O3/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;1-3-4-5-8-11-18-14-10-7-6-9-13(14)12(2)15(16)17/h10,13-17,20H,2-9H2,1H3;6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,16,17)/t13-,14+,15+,16-,17-,18-;/m0./s1.

What are the key properties of 2-(2-hexoxyphenyl)propanoic acid;(8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

2-(2-hexoxyphenyl)propanoic acid;(8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 524.74 g/mol, XLogP of 7.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hexoxyphenyl)propanoic acid;(8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 118646126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).