2-[[(13S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid

C26H26F3NO3 — CID 118254286

About 2-[[(13S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid

2-[[(13S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid (PubChem CID 118254286) has the molecular formula C26H26F3NO3 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-[[(13S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[(13S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid
• PubChem CID: 118254286
• Molecular Formula: C26H26F3NO3
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.19
• IUPAC Name: 2-[[(13S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid
• SMILES: C[C@]12CCC3c4ccc(OCC(=O)O)cc4CCC3C1CC=C2c1cncc(C(F)(F)F)c1
• InChI: InChI=1S/C26H26F3NO3/c1-25-9-8-20-19-5-3-18(33-14-24(31)32)11-15(19)2-4-21(20)23(25)7-6-22(25)16-10-17(13-30-12-16)26(27,28)29/h3,5-6,10-13,20-21,23H,2,4,7-9,14H2,1H3,(H,31,32)/t20?,21?,23?,25-/m1/s1
• InChIKey: OZGFLZBHNKMTHR-VMYIKBTFSA-N
• XLogP: 6.11
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[[(13S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid?

The IUPAC name of 2-[[(13S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid (CID 118254286) is 2-[[(13S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[(13S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid?

The canonical SMILES for 2-[[(13S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid is C[C@]12CCC3c4ccc(OCC(=O)O)cc4CCC3C1CC=C2c1cncc(C(F)(F)F)c1.

What is the InChIKey of 2-[[(13S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid?

The InChIKey is OZGFLZBHNKMTHR-VMYIKBTFSA-N. The full InChI is InChI=1S/C26H26F3NO3/c1-25-9-8-20-19-5-3-18(33-14-24(31)32)11-15(19)2-4-21(20)23(25)7-6-22(25)16-10-17(13-30-12-16)26(27,28)29/h3,5-6,10-13,20-21,23H,2,4,7-9,14H2,1H3,(H,31,32)/t20?,21?,23?,25-/m1/s1.

What are the key properties of 2-[[(13S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid?

2-[[(13S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid has a molecular weight of 457.49 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(13S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid is sourced from PubChem (CID 118254286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).