3-[[(8R,9S,13S,14S,15S)-17-(5-fluoro-3-pyridinyl)-15-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]-methylamino]propanoic acid

C28H31FN2O4 — CID 71542547

IUPAC3-[[(8R,9S,13S,14S,15S)-17-(5-fluoro-3-pyridinyl)-15-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1ccc2c(c1)CC[C@H]1[C@@H]3[C@@H](O)C=C(c4cncc(F)c4)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C28H31FN2O4/c1-28-9-7-21-20-5-4-17(27(35)31(2)10-8-25(33)34)11-16(20)3-6-22(21)26(28)24(32)13-23(28)18-12-19(29)15-30-14-18/h4-5,11-15,21-22,24,26,32H,3,6-10H2,1-2H3,(H,33,34)/t21-,22-,24+,26-,28-/m1/s1
InChIKeyRUJGRTKZCHYKHB-QEMLBQPESA-N
MW478.56 g/mol
LogP4.29
Rot. Bonds5

About 3-[[(8R,9S,13S,14S,15S)-17-(5-fluoro-3-pyridinyl)-15-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]-methylamino]propanoic acid

3-[[(8R,9S,13S,14S,15S)-17-(5-fluoro-3-pyridinyl)-15-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]-methylamino]propanoic acid (PubChem CID 71542547) has the molecular formula C28H31FN2O4 and a molecular weight of 478.56 g/mol. Its IUPAC name is 3-[[(8R,9S,13S,14S,15S)-17-(5-fluoro-3-pyridinyl)-15-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(8R,9S,13S,14S,15S)-17-(5-fluoro-3-pyridinyl)-15-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]-methylamino]propanoic acid
PubChem CID71542547
Molecular FormulaC28H31FN2O4
Molecular Weight478.56 g/mol
Exact Mass478.23
IUPAC Name3-[[(8R,9S,13S,14S,15S)-17-(5-fluoro-3-pyridinyl)-15-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1ccc2c(c1)CC[C@H]1[C@@H]3[C@@H](O)C=C(c4cncc(F)c4)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C28H31FN2O4/c1-28-9-7-21-20-5-4-17(27(35)31(2)10-8-25(33)34)11-16(20)3-6-22(21)26(28)24(32)13-23(28)18-12-19(29)15-30-14-18/h4-5,11-15,21-22,24,26,32H,3,6-10H2,1-2H3,(H,33,34)/t21-,22-,24+,26-,28-/m1/s1
InChIKeyRUJGRTKZCHYKHB-QEMLBQPESA-N
XLogP4.29
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(8R,9S,13S,14S,15S)-17-(5-fluoro-3-pyridinyl)-15-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]-methylamino]propanoic acid with MolForge

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Related Compounds

Bay-1128688
CID 71542153
(R)-3-({[17-(5-Fluoropyridin-3-yl)estra-1,3,5(10),16-tetraen-3-yl]carbonyl}amino)-butanoic acid
CID 71542346
(S)-3-({[17-(5-Fluoropyridin-3-yl)estra-1,3,5(10),16-tetraen-3-yl]carbonyl}amino)-butanoic acid
CID 71533711
1-[({[17-(5-Fluoropyridin-3-yl)estra-1,3,5(10),16-tetraen-3-yl]carbonyl}amino)methyl]-cyclopropane-1-carboxylic acid
CID 71542152
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]methyl]oxane-4-carboxylic acid
CID 71542154
1-[({[17-(5-Fluoropyridin-3-yl)estra-1,3,5(10),16-tetraen-3-yl]carbonyl}amino)methyl]-cyclopentane-1-carboxylic acid
CID 71542245
3-({[17-(5-Fluoropyridin-3-yl)estra-1,3,5(10),16-tetraen-3-yl]carbonyl}amino)-2,2-dimethylpropanoic acid
CID 71542246
1-{[17-(5-Fluoropyridin-3-yl)estra-1,3,5(10),16-tetraen-3-yl]carbonyl}piperidine-4-carboxylic acid
CID 71542247
4-({[17-(5-Fluoropyridin-3-yl)estra-1,3,5(10),16-tetraen-3-yl]carbonyl}amino)butanoic acid
CID 71542249
N-{[17-(5-Fluoropyridin-3-yl)estra-1,3,5(10),16-tetraen-3-yl]carbonyl}-beta-alanine
CID 71542343
N-{[17-(5-Fluoropyridin-3-yl)estra-1,3,5(10),16-tetraen-3-yl]carbonyl}glycine
CID 71542344
N-{[17-(5-Fluoropyridin-3-yl)estra-1,3,5(10),16-tetraen-3-yl]carbonyl}-L-proline
CID 71542544

Frequently Asked Questions

What is the IUPAC name of 3-[[(8R,9S,13S,14S,15S)-17-(5-fluoro-3-pyridinyl)-15-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[(8R,9S,13S,14S,15S)-17-(5-fluoro-3-pyridinyl)-15-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]-methylamino]propanoic acid (CID 71542547) is 3-[[(8R,9S,13S,14S,15S)-17-(5-fluoro-3-pyridinyl)-15-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[(8R,9S,13S,14S,15S)-17-(5-fluoro-3-pyridinyl)-15-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[(8R,9S,13S,14S,15S)-17-(5-fluoro-3-pyridinyl)-15-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)c1ccc2c(c1)CC[C@H]1[C@@H]3[C@@H](O)C=C(c4cncc(F)c4)[C@@]3(C)CC[C@H]21.
What is the InChIKey of 3-[[(8R,9S,13S,14S,15S)-17-(5-fluoro-3-pyridinyl)-15-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]-methylamino]propanoic acid?
The InChIKey is RUJGRTKZCHYKHB-QEMLBQPESA-N. The full InChI is InChI=1S/C28H31FN2O4/c1-28-9-7-21-20-5-4-17(27(35)31(2)10-8-25(33)34)11-16(20)3-6-22(21)26(28)24(32)13-23(28)18-12-19(29)15-30-14-18/h4-5,11-15,21-22,24,26,32H,3,6-10H2,1-2H3,(H,33,34)/t21-,22-,24+,26-,28-/m1/s1.
What are the key properties of 3-[[(8R,9S,13S,14S,15S)-17-(5-fluoro-3-pyridinyl)-15-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]-methylamino]propanoic acid?
3-[[(8R,9S,13S,14S,15S)-17-(5-fluoro-3-pyridinyl)-15-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]-methylamino]propanoic acid has a molecular weight of 478.56 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(8R,9S,13S,14S,15S)-17-(5-fluoro-3-pyridinyl)-15-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 71542547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).