1-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]piperidine-4-carboxylic acid

C30H33FN2O3 — CID 71542247

IUPAC1-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]piperidine-4-carboxylic acid
SMILESC[C@]12CC[C@@H]3c4ccc(C(=O)N5CCC(C(=O)O)CC5)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1
InChIInChI=1S/C30H33FN2O3/c1-30-11-8-24-23-4-3-20(28(34)33-12-9-18(10-13-33)29(35)36)14-19(23)2-5-25(24)27(30)7-6-26(30)21-15-22(31)17-32-16-21/h3-4,6,14-18,24-25,27H,2,5,7-13H2,1H3,(H,35,36)/t24-,25-,27+,30-/m1/s1
InChIKeyJAJLTHVWPHQGJW-SBWMLCTNSA-N
MW488.60 g/mol
LogP5.71
Rot. Bonds3

About 1-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]piperidine-4-carboxylic acid

1-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]piperidine-4-carboxylic acid (PubChem CID 71542247) has the molecular formula C30H33FN2O3 and a molecular weight of 488.60 g/mol. Its IUPAC name is 1-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]piperidine-4-carboxylic acid
PubChem CID71542247
Molecular FormulaC30H33FN2O3
Molecular Weight488.60 g/mol
Exact Mass488.25
IUPAC Name1-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]piperidine-4-carboxylic acid
SMILESC[C@]12CC[C@@H]3c4ccc(C(=O)N5CCC(C(=O)O)CC5)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1
InChIInChI=1S/C30H33FN2O3/c1-30-11-8-24-23-4-3-20(28(34)33-12-9-18(10-13-33)29(35)36)14-19(23)2-5-25(24)27(30)7-6-26(30)21-15-22(31)17-32-16-21/h3-4,6,14-18,24-25,27H,2,5,7-13H2,1H3,(H,35,36)/t24-,25-,27+,30-/m1/s1
InChIKeyJAJLTHVWPHQGJW-SBWMLCTNSA-N
XLogP5.71
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]piperidine-4-carboxylic acid (CID 71542247) is 1-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]piperidine-4-carboxylic acid is C[C@]12CC[C@@H]3c4ccc(C(=O)N5CCC(C(=O)O)CC5)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1.
What is the InChIKey of 1-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is JAJLTHVWPHQGJW-SBWMLCTNSA-N. The full InChI is InChI=1S/C30H33FN2O3/c1-30-11-8-24-23-4-3-20(28(34)33-12-9-18(10-13-33)29(35)36)14-19(23)2-5-25(24)27(30)7-6-26(30)21-15-22(31)17-32-16-21/h3-4,6,14-18,24-25,27H,2,5,7-13H2,1H3,(H,35,36)/t24-,25-,27+,30-/m1/s1.
What are the key properties of 1-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]piperidine-4-carboxylic acid?
1-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 488.60 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 71542247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).