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]propanoic acid

C26H28FNO2 — CID 72946351

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]propanoic acid
SMILESC[C@]12CC[C@@H]3c4ccc(CCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1
InChIInChI=1S/C26H28FNO2/c1-26-11-10-21-20-5-2-16(3-9-25(29)30)12-17(20)4-6-22(21)24(26)8-7-23(26)18-13-19(27)15-28-14-18/h2,5,7,12-15,21-22,24H,3-4,6,8-11H2,1H3,(H,29,30)/t21-,22-,24+,26-/m1/s1
InChIKeyZXYXXSQZJIOAOF-WUUJFSMWSA-N
MW405.51 g/mol
LogP5.79
Rot. Bonds4

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]propanoic 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]propanoic acid (PubChem CID 72946351) has the molecular formula C26H28FNO2 and a molecular weight of 405.51 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]propanoic 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]propanoic acid
PubChem CID72946351
Molecular FormulaC26H28FNO2
Molecular Weight405.51 g/mol
Exact Mass405.21
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]propanoic acid
SMILESC[C@]12CC[C@@H]3c4ccc(CCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1
InChIInChI=1S/C26H28FNO2/c1-26-11-10-21-20-5-2-16(3-9-25(29)30)12-17(20)4-6-22(21)24(26)8-7-23(26)18-13-19(27)15-28-14-18/h2,5,7,12-15,21-22,24H,3-4,6,8-11H2,1H3,(H,29,30)/t21-,22-,24+,26-/m1/s1
InChIKeyZXYXXSQZJIOAOF-WUUJFSMWSA-N
XLogP5.79
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.51
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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]propanoic 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]propanoic 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]propanoic acid (CID 72946351) 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]propanoic 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]propanoic 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]propanoic acid is C[C@]12CC[C@@H]3c4ccc(CCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1.
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]propanoic acid?
The InChIKey is ZXYXXSQZJIOAOF-WUUJFSMWSA-N. The full InChI is InChI=1S/C26H28FNO2/c1-26-11-10-21-20-5-2-16(3-9-25(29)30)12-17(20)4-6-22(21)24(26)8-7-23(26)18-13-19(27)15-28-14-18/h2,5,7,12-15,21-22,24H,3-4,6,8-11H2,1H3,(H,29,30)/t21-,22-,24+,26-/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]propanoic 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]propanoic acid has a molecular weight of 405.51 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 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]propanoic acid is sourced from PubChem (CID 72946351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).