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]-2-methylpropanoic acid

C28H31FN2O3 — CID 71542248

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]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12)C(=O)O
InChIInChI=1S/C28H31FN2O3/c1-27(2,26(33)34)31-25(32)17-5-6-20-16(12-17)4-7-22-21(20)10-11-28(3)23(8-9-24(22)28)18-13-19(29)15-30-14-18/h5-6,8,12-15,21-22,24H,4,7,9-11H2,1-3H3,(H,31,32)(H,33,34)/t21-,22-,24+,28-/m1/s1
InChIKeyPJXGHEAYISJVSV-YNTKSTAESA-N
MW462.57 g/mol
LogP5.36
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]-2-methylpropanoic 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]-2-methylpropanoic acid (PubChem CID 71542248) has the molecular formula C28H31FN2O3 and a molecular weight of 462.57 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]-2-methylpropanoic 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]-2-methylpropanoic acid
PubChem CID71542248
Molecular FormulaC28H31FN2O3
Molecular Weight462.57 g/mol
Exact Mass462.23
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]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12)C(=O)O
InChIInChI=1S/C28H31FN2O3/c1-27(2,26(33)34)31-25(32)17-5-6-20-16(12-17)4-7-22-21(20)10-11-28(3)23(8-9-24(22)28)18-13-19(29)15-30-14-18/h5-6,8,12-15,21-22,24H,4,7,9-11H2,1-3H3,(H,31,32)(H,33,34)/t21-,22-,24+,28-/m1/s1
InChIKeyPJXGHEAYISJVSV-YNTKSTAESA-N
XLogP5.36
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.36
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]-2-methylpropanoic 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]phenanthrene-3-carbonyl]amino]-2-methylpropanoic 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]-2-methylpropanoic acid (CID 71542248) 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]-2-methylpropanoic 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]-2-methylpropanoic 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]-2-methylpropanoic acid is CC(C)(NC(=O)c1ccc2c(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]phenanthrene-3-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is PJXGHEAYISJVSV-YNTKSTAESA-N. The full InChI is InChI=1S/C28H31FN2O3/c1-27(2,26(33)34)31-25(32)17-5-6-20-16(12-17)4-7-22-21(20)10-11-28(3)23(8-9-24(22)28)18-13-19(29)15-30-14-18/h5-6,8,12-15,21-22,24H,4,7,9-11H2,1-3H3,(H,31,32)(H,33,34)/t21-,22-,24+,28-/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]-2-methylpropanoic 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]-2-methylpropanoic acid has a molecular weight of 462.57 g/mol, XLogP of 5.36, 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]-2-methylpropanoic acid is sourced from PubChem (CID 71542248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).