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

C31H30FNO3 — CID 72946949

IUPAC2-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-phenylacetic acid
SMILESC[C@]12CC[C@@H]3c4ccc(OC(C(=O)O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1
InChIInChI=1S/C31H30FNO3/c1-31-14-13-25-24-10-8-23(36-29(30(34)35)19-5-3-2-4-6-19)16-20(24)7-9-26(25)28(31)12-11-27(31)21-15-22(32)18-33-17-21/h2-6,8,10-11,15-18,25-26,28-29H,7,9,12-14H2,1H3,(H,34,35)/t25-,26-,28+,29?,31-/m1/s1
InChIKeyRGROVNGBTZURKL-DXAIVGAESA-N
MW483.58 g/mol
LogP6.97
Rot. Bonds5

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

2-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-phenylacetic acid (PubChem CID 72946949) has the molecular formula C31H30FNO3 and a molecular weight of 483.58 g/mol. Its IUPAC name is 2-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-phenylacetic acid
PubChem CID72946949
Molecular FormulaC31H30FNO3
Molecular Weight483.58 g/mol
Exact Mass483.22
IUPAC Name2-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-phenylacetic acid
SMILESC[C@]12CC[C@@H]3c4ccc(OC(C(=O)O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1
InChIInChI=1S/C31H30FNO3/c1-31-14-13-25-24-10-8-23(36-29(30(34)35)19-5-3-2-4-6-19)16-20(24)7-9-26(25)28(31)12-11-27(31)21-15-22(32)18-33-17-21/h2-6,8,10-11,15-18,25-26,28-29H,7,9,12-14H2,1H3,(H,34,35)/t25-,26-,28+,29?,31-/m1/s1
InChIKeyRGROVNGBTZURKL-DXAIVGAESA-N
XLogP6.97
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.58
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-phenylacetic acid?
The IUPAC name of 2-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-phenylacetic acid (CID 72946949) is 2-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-phenylacetic acid?
The canonical SMILES for 2-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-phenylacetic acid is C[C@]12CC[C@@H]3c4ccc(OC(C(=O)O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1.
What is the InChIKey of 2-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-phenylacetic acid?
The InChIKey is RGROVNGBTZURKL-DXAIVGAESA-N. The full InChI is InChI=1S/C31H30FNO3/c1-31-14-13-25-24-10-8-23(36-29(30(34)35)19-5-3-2-4-6-19)16-20(24)7-9-26(25)28(31)12-11-27(31)21-15-22(32)18-33-17-21/h2-6,8,10-11,15-18,25-26,28-29H,7,9,12-14H2,1H3,(H,34,35)/t25-,26-,28+,29?,31-/m1/s1.
What are the key properties of 2-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-phenylacetic acid?
2-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-phenylacetic acid has a molecular weight of 483.58 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-phenylacetic acid is sourced from PubChem (CID 72946949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).