4-[[(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]butanoic acid

C28H31FN2O3 — CID 71542249

IUPAC4-[[(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]butanoic acid
SMILESC[C@]12CC[C@@H]3c4ccc(C(=O)NCCCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1
InChIInChI=1S/C28H31FN2O3/c1-28-11-10-22-21-6-5-18(27(34)31-12-2-3-26(32)33)13-17(21)4-7-23(22)25(28)9-8-24(28)19-14-20(29)16-30-15-19/h5-6,8,13-16,22-23,25H,2-4,7,9-12H2,1H3,(H,31,34)(H,32,33)/t22-,23-,25+,28-/m1/s1
InChIKeyCYYLHWRATOBVKG-XVTSZCMISA-N
MW462.57 g/mol
LogP5.36
Rot. Bonds6

About 4-[[(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]butanoic acid

4-[[(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]butanoic acid (PubChem CID 71542249) has the molecular formula C28H31FN2O3 and a molecular weight of 462.57 g/mol. Its IUPAC name is 4-[[(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]butanoic acid.

Molecular Properties

Compound Name4-[[(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]butanoic acid
PubChem CID71542249
Molecular FormulaC28H31FN2O3
Molecular Weight462.57 g/mol
Exact Mass462.23
IUPAC Name4-[[(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]butanoic acid
SMILESC[C@]12CC[C@@H]3c4ccc(C(=O)NCCCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1
InChIInChI=1S/C28H31FN2O3/c1-28-11-10-22-21-6-5-18(27(34)31-12-2-3-26(32)33)13-17(21)4-7-23(22)25(28)9-8-24(28)19-14-20(29)16-30-15-19/h5-6,8,13-16,22-23,25H,2-4,7,9-12H2,1H3,(H,31,34)(H,32,33)/t22-,23-,25+,28-/m1/s1
InChIKeyCYYLHWRATOBVKG-XVTSZCMISA-N
XLogP5.36
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[(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]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(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]butanoic acid?
The IUPAC name of 4-[[(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]butanoic acid (CID 71542249) is 4-[[(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]butanoic acid.
What is the SMILES notation for 4-[[(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]butanoic acid?
The canonical SMILES for 4-[[(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]butanoic acid is C[C@]12CC[C@@H]3c4ccc(C(=O)NCCCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1.
What is the InChIKey of 4-[[(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]butanoic acid?
The InChIKey is CYYLHWRATOBVKG-XVTSZCMISA-N. The full InChI is InChI=1S/C28H31FN2O3/c1-28-11-10-22-21-6-5-18(27(34)31-12-2-3-26(32)33)13-17(21)4-7-23(22)25(28)9-8-24(28)19-14-20(29)16-30-15-19/h5-6,8,13-16,22-23,25H,2-4,7,9-12H2,1H3,(H,31,34)(H,32,33)/t22-,23-,25+,28-/m1/s1.
What are the key properties of 4-[[(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]butanoic acid?
4-[[(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]butanoic acid has a molecular weight of 462.57 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(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]butanoic acid is sourced from PubChem (CID 71542249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).