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-dimethylpropan-1-ol

C28H34FNO2 — CID 72946947

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-dimethylpropan-1-ol
SMILESCC(C)(CO)COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12
InChIInChI=1S/C28H34FNO2/c1-27(2,16-31)17-32-21-5-7-22-18(13-21)4-6-24-23(22)10-11-28(3)25(8-9-26(24)28)19-12-20(29)15-30-14-19/h5,7-8,12-15,23-24,26,31H,4,6,9-11,16-17H2,1-3H3/t23-,24-,26+,28-/m1/s1
InChIKeyFPAVQUJKZMWCPR-WXGXSRQYSA-N
MW435.58 g/mol
LogP6.17
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-dimethylpropan-1-ol

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-dimethylpropan-1-ol (PubChem CID 72946947) has the molecular formula C28H34FNO2 and a molecular weight of 435.58 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-dimethylpropan-1-ol.

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-dimethylpropan-1-ol
PubChem CID72946947
Molecular FormulaC28H34FNO2
Molecular Weight435.58 g/mol
Exact Mass435.26
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-dimethylpropan-1-ol
SMILESCC(C)(CO)COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12
InChIInChI=1S/C28H34FNO2/c1-27(2,16-31)17-32-21-5-7-22-18(13-21)4-6-24-23(22)10-11-28(3)25(8-9-26(24)28)19-12-20(29)15-30-14-19/h5,7-8,12-15,23-24,26,31H,4,6,9-11,16-17H2,1-3H3/t23-,24-,26+,28-/m1/s1
InChIKeyFPAVQUJKZMWCPR-WXGXSRQYSA-N
XLogP6.17
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.58
LogP ≤ 56.17
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-dimethylpropan-1-ol 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-dimethylpropan-1-ol?
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-dimethylpropan-1-ol (CID 72946947) 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-dimethylpropan-1-ol.
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-dimethylpropan-1-ol?
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-dimethylpropan-1-ol is CC(C)(CO)COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12.
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-dimethylpropan-1-ol?
The InChIKey is FPAVQUJKZMWCPR-WXGXSRQYSA-N. The full InChI is InChI=1S/C28H34FNO2/c1-27(2,16-31)17-32-21-5-7-22-18(13-21)4-6-24-23(22)10-11-28(3)25(8-9-26(24)28)19-12-20(29)15-30-14-19/h5,7-8,12-15,23-24,26,31H,4,6,9-11,16-17H2,1-3H3/t23-,24-,26+,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-dimethylpropan-1-ol?
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-dimethylpropan-1-ol has a molecular weight of 435.58 g/mol, XLogP of 6.17, 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-dimethylpropan-1-ol is sourced from PubChem (CID 72946947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).