3-[[(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]propanoic acid

C27H29FN2O3 — CID 71542343

IUPAC3-[[(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]propanoic acid
SMILESC[C@]12CC[C@@H]3c4ccc(C(=O)NCCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1
InChIInChI=1S/C27H29FN2O3/c1-27-10-8-21-20-4-3-17(26(33)30-11-9-25(31)32)12-16(20)2-5-22(21)24(27)7-6-23(27)18-13-19(28)15-29-14-18/h3-4,6,12-15,21-22,24H,2,5,7-11H2,1H3,(H,30,33)(H,31,32)/t21-,22-,24+,27-/m1/s1
InChIKeyCXSGCVQJUBGXLG-FQUWXVCBSA-N
MW448.54 g/mol
LogP4.97
Rot. Bonds5

About 3-[[(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]propanoic acid

3-[[(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]propanoic acid (PubChem CID 71542343) has the molecular formula C27H29FN2O3 and a molecular weight of 448.54 g/mol. Its IUPAC name is 3-[[(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]propanoic acid.

Molecular Properties

Compound Name3-[[(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]propanoic acid
PubChem CID71542343
Molecular FormulaC27H29FN2O3
Molecular Weight448.54 g/mol
Exact Mass448.22
IUPAC Name3-[[(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]propanoic acid
SMILESC[C@]12CC[C@@H]3c4ccc(C(=O)NCCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1
InChIInChI=1S/C27H29FN2O3/c1-27-10-8-21-20-4-3-17(26(33)30-11-9-25(31)32)12-16(20)2-5-22(21)24(27)7-6-23(27)18-13-19(28)15-29-14-18/h3-4,6,12-15,21-22,24H,2,5,7-11H2,1H3,(H,30,33)(H,31,32)/t21-,22-,24+,27-/m1/s1
InChIKeyCXSGCVQJUBGXLG-FQUWXVCBSA-N
XLogP4.97
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[(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]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(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]propanoic acid?
The IUPAC name of 3-[[(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]propanoic acid (CID 71542343) is 3-[[(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]propanoic acid.
What is the SMILES notation for 3-[[(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]propanoic acid?
The canonical SMILES for 3-[[(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]propanoic acid is C[C@]12CC[C@@H]3c4ccc(C(=O)NCCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1.
What is the InChIKey of 3-[[(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]propanoic acid?
The InChIKey is CXSGCVQJUBGXLG-FQUWXVCBSA-N. The full InChI is InChI=1S/C27H29FN2O3/c1-27-10-8-21-20-4-3-17(26(33)30-11-9-25(31)32)12-16(20)2-5-22(21)24(27)7-6-23(27)18-13-19(28)15-29-14-18/h3-4,6,12-15,21-22,24H,2,5,7-11H2,1H3,(H,30,33)(H,31,32)/t21-,22-,24+,27-/m1/s1.
What are the key properties of 3-[[(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]propanoic acid?
3-[[(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]propanoic acid has a molecular weight of 448.54 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(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]propanoic acid is sourced from PubChem (CID 71542343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).