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]-3-methoxypropanoic acid

C27H30FNO4 — CID 72946743

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]-3-methoxypropanoic acid
SMILESCOCC(Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12)C(=O)O
InChIInChI=1S/C27H30FNO4/c1-27-10-9-21-20-6-4-19(33-25(15-32-2)26(30)31)12-16(20)3-5-22(21)24(27)8-7-23(27)17-11-18(28)14-29-13-17/h4,6-7,11-14,21-22,24-25H,3,5,8-10,15H2,1-2H3,(H,30,31)/t21-,22-,24+,25?,27-/m1/s1
InChIKeyXCLJXNSWBKEOLY-FGADCVGASA-N
MW451.54 g/mol
LogP5.25
Rot. Bonds6

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]-3-methoxypropanoic 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]-3-methoxypropanoic acid (PubChem CID 72946743) has the molecular formula C27H30FNO4 and a molecular weight of 451.54 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]-3-methoxypropanoic 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]-3-methoxypropanoic acid
PubChem CID72946743
Molecular FormulaC27H30FNO4
Molecular Weight451.54 g/mol
Exact Mass451.22
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]-3-methoxypropanoic acid
SMILESCOCC(Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12)C(=O)O
InChIInChI=1S/C27H30FNO4/c1-27-10-9-21-20-6-4-19(33-25(15-32-2)26(30)31)12-16(20)3-5-22(21)24(27)8-7-23(27)17-11-18(28)14-29-13-17/h4,6-7,11-14,21-22,24-25H,3,5,8-10,15H2,1-2H3,(H,30,31)/t21-,22-,24+,25?,27-/m1/s1
InChIKeyXCLJXNSWBKEOLY-FGADCVGASA-N
XLogP5.25
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-3-methoxypropanoic 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]-3-methoxypropanoic 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]-3-methoxypropanoic acid (CID 72946743) 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]-3-methoxypropanoic 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]-3-methoxypropanoic 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]-3-methoxypropanoic acid is COCC(Oc1ccc2c(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 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]-3-methoxypropanoic acid?
The InChIKey is XCLJXNSWBKEOLY-FGADCVGASA-N. The full InChI is InChI=1S/C27H30FNO4/c1-27-10-9-21-20-6-4-19(33-25(15-32-2)26(30)31)12-16(20)3-5-22(21)24(27)8-7-23(27)17-11-18(28)14-29-13-17/h4,6-7,11-14,21-22,24-25H,3,5,8-10,15H2,1-2H3,(H,30,31)/t21-,22-,24+,25?,27-/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]-3-methoxypropanoic 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]-3-methoxypropanoic acid has a molecular weight of 451.54 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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]-3-methoxypropanoic acid is sourced from PubChem (CID 72946743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).