3-[[(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]-2,2-dimethylpropanoic acid

C28H32FNO3 — CID 72946541

IUPAC3-[[(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]-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12)C(=O)O
InChIInChI=1S/C28H32FNO3/c1-27(2,26(31)32)16-33-20-5-7-21-17(13-20)4-6-23-22(21)10-11-28(3)24(8-9-25(23)28)18-12-19(29)15-30-14-18/h5,7-8,12-15,22-23,25H,4,6,9-11,16H2,1-3H3,(H,31,32)/t22-,23-,25+,28-/m1/s1
InChIKeyIVOQECGIRMPUTQ-XVTSZCMISA-N
MW449.57 g/mol
LogP6.26
Rot. Bonds5

About 3-[[(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]-2,2-dimethylpropanoic acid

3-[[(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]-2,2-dimethylpropanoic acid (PubChem CID 72946541) has the molecular formula C28H32FNO3 and a molecular weight of 449.57 g/mol. Its IUPAC name is 3-[[(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]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[(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]-2,2-dimethylpropanoic acid
PubChem CID72946541
Molecular FormulaC28H32FNO3
Molecular Weight449.57 g/mol
Exact Mass449.24
IUPAC Name3-[[(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]-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12)C(=O)O
InChIInChI=1S/C28H32FNO3/c1-27(2,26(31)32)16-33-20-5-7-21-17(13-20)4-6-23-22(21)10-11-28(3)24(8-9-25(23)28)18-12-19(29)15-30-14-18/h5,7-8,12-15,22-23,25H,4,6,9-11,16H2,1-3H3,(H,31,32)/t22-,23-,25+,28-/m1/s1
InChIKeyIVOQECGIRMPUTQ-XVTSZCMISA-N
XLogP6.26
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[(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]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(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]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[(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]-2,2-dimethylpropanoic acid (CID 72946541) is 3-[[(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]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[(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]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[(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]-2,2-dimethylpropanoic acid is CC(C)(COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12)C(=O)O.
What is the InChIKey of 3-[[(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]-2,2-dimethylpropanoic acid?
The InChIKey is IVOQECGIRMPUTQ-XVTSZCMISA-N. The full InChI is InChI=1S/C28H32FNO3/c1-27(2,26(31)32)16-33-20-5-7-21-17(13-20)4-6-23-22(21)10-11-28(3)24(8-9-25(23)28)18-12-19(29)15-30-14-18/h5,7-8,12-15,22-23,25H,4,6,9-11,16H2,1-3H3,(H,31,32)/t22-,23-,25+,28-/m1/s1.
What are the key properties of 3-[[(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]-2,2-dimethylpropanoic acid?
3-[[(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]-2,2-dimethylpropanoic acid has a molecular weight of 449.57 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(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]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 72946541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).