4-[4-[(5S,8S,9R,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]phenoxy]butanoic acid

C29H40O5 — CID 70127739

About 4-[4-[(5S,8S,9R,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]phenoxy]butanoic acid

4-[4-[(5S,8S,9R,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]phenoxy]butanoic acid (PubChem CID 70127739) has the molecular formula C29H40O5 and a molecular weight of 468.63 g/mol. Its IUPAC name is 4-[4-[(5S,8S,9R,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[(5S,8S,9R,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]phenoxy]butanoic acid
• PubChem CID: 70127739
• Molecular Formula: C29H40O5
• Molecular Weight: 468.63 g/mol
• Exact Mass: 468.29
• IUPAC Name: 4-[4-[(5S,8S,9R,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]phenoxy]butanoic acid
• SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](c2ccc(OCCCC(=O)O)cc2)C[C@]2(C)[C@@H](O)CC[C@@H]12
• InChI: InChI=1S/C29H40O5/c1-28-14-13-20(30)16-19(28)7-10-22-24-11-12-25(31)29(24,2)17-23(27(22)28)18-5-8-21(9-6-18)34-15-3-4-26(32)33/h5-6,8-9,19,22-25,27,31H,3-4,7,10-17H2,1-2H3,(H,32,33)/t19-,22-,23+,24-,25-,27+,28-,29-/m0/s1
• InChIKey: LCQKPCANNJGDKK-GHEAYRNXSA-N
• XLogP: 5.60
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.63
LogP ≤ 5	5.60
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 4-[4-[(5S,8S,9R,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]phenoxy]butanoic acid?

The IUPAC name of 4-[4-[(5S,8S,9R,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]phenoxy]butanoic acid (CID 70127739) is 4-[4-[(5S,8S,9R,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]phenoxy]butanoic acid.

What is the SMILES notation for 4-[4-[(5S,8S,9R,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]phenoxy]butanoic acid?

The canonical SMILES for 4-[4-[(5S,8S,9R,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]phenoxy]butanoic acid is C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](c2ccc(OCCCC(=O)O)cc2)C[C@]2(C)[C@@H](O)CC[C@@H]12.

What is the InChIKey of 4-[4-[(5S,8S,9R,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]phenoxy]butanoic acid?

The InChIKey is LCQKPCANNJGDKK-GHEAYRNXSA-N. The full InChI is InChI=1S/C29H40O5/c1-28-14-13-20(30)16-19(28)7-10-22-24-11-12-25(31)29(24,2)17-23(27(22)28)18-5-8-21(9-6-18)34-15-3-4-26(32)33/h5-6,8-9,19,22-25,27,31H,3-4,7,10-17H2,1-2H3,(H,32,33)/t19-,22-,23+,24-,25-,27+,28-,29-/m0/s1.

What are the key properties of 4-[4-[(5S,8S,9R,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]phenoxy]butanoic acid?

4-[4-[(5S,8S,9R,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]phenoxy]butanoic acid has a molecular weight of 468.63 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(5S,8S,9R,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]phenoxy]butanoic acid is sourced from PubChem (CID 70127739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).