2-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]cyclopentane-1-carboxylic acid

C30H33FN2O3 — CID 90374234

IUPAC2-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESC[C@]12CC[C@@H]3c4ccc(C(=O)NC5CCCC5C(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1
InChIInChI=1S/C30H33FN2O3/c1-30-12-11-22-21-7-6-18(28(34)33-27-4-2-3-24(27)29(35)36)13-17(21)5-8-23(22)26(30)10-9-25(30)19-14-20(31)16-32-15-19/h6-7,9,13-16,22-24,26-27H,2-5,8,10-12H2,1H3,(H,33,34)(H,35,36)/t22-,23-,24?,26+,27?,30-/m1/s1
InChIKeyGHLDFECIJLIBBV-XCJKYSINSA-N
MW488.60 g/mol
LogP5.75
Rot. Bonds4

About 2-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]cyclopentane-1-carboxylic acid

2-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 90374234) has the molecular formula C30H33FN2O3 and a molecular weight of 488.60 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]phenanthrene-3-carbonyl]amino]cyclopentane-1-carboxylic 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]phenanthrene-3-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID90374234
Molecular FormulaC30H33FN2O3
Molecular Weight488.60 g/mol
Exact Mass488.25
IUPAC Name2-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESC[C@]12CC[C@@H]3c4ccc(C(=O)NC5CCCC5C(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1
InChIInChI=1S/C30H33FN2O3/c1-30-12-11-22-21-7-6-18(28(34)33-27-4-2-3-24(27)29(35)36)13-17(21)5-8-23(22)26(30)10-9-25(30)19-14-20(31)16-32-15-19/h6-7,9,13-16,22-24,26-27H,2-5,8,10-12H2,1H3,(H,33,34)(H,35,36)/t22-,23-,24?,26+,27?,30-/m1/s1
InChIKeyGHLDFECIJLIBBV-XCJKYSINSA-N
XLogP5.75
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

17-(5-fluoro-3-pyridinyl)-N-[1-(hydroxymethyl)cyclopentyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
CID 134377600
1-[[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 90374056
(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-pentan-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
CID 118687260
17-(5-fluoro-3-pyridinyl)-N-(3-hydroxy-2,2-dimethylpropyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
CID 134377791
(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
CID 78324728
1-[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]-3-oxopropyl]cyclopentane-1-carboxylic acid
CID 158871763
17-(5-fluoro-3-pyridinyl)-13-methyl-N-[2-(2H-tetrazol-5-yl)ethyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
CID 134377401
(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-amine
CID 118951169
5-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-5-oxopentanamide
CID 152912722
(2S)-1-[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]pyrrolidine-2-carboxamide
CID 118677237
4-[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfonyl]butanoic acid
CID 118951638
3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid
CID 71542446

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]phenanthrene-3-carbonyl]amino]cyclopentane-1-carboxylic 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]phenanthrene-3-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 90374234) is 2-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]cyclopentane-1-carboxylic 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]phenanthrene-3-carbonyl]amino]cyclopentane-1-carboxylic 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]phenanthrene-3-carbonyl]amino]cyclopentane-1-carboxylic acid is C[C@]12CC[C@@H]3c4ccc(C(=O)NC5CCCC5C(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1.
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]phenanthrene-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is GHLDFECIJLIBBV-XCJKYSINSA-N. The full InChI is InChI=1S/C30H33FN2O3/c1-30-12-11-22-21-7-6-18(28(34)33-27-4-2-3-24(27)29(35)36)13-17(21)5-8-23(22)26(30)10-9-25(30)19-14-20(31)16-32-15-19/h6-7,9,13-16,22-24,26-27H,2-5,8,10-12H2,1H3,(H,33,34)(H,35,36)/t22-,23-,24?,26+,27?,30-/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]phenanthrene-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
2-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 488.60 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 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]phenanthrene-3-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 90374234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).