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]acetic acid

C26H27FN2O3 — CID 71542344

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]acetic acid
SMILESC[C@]12CC[C@@H]3c4ccc(C(=O)NCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1
InChIInChI=1S/C26H27FN2O3/c1-26-9-8-20-19-4-3-16(25(32)29-14-24(30)31)10-15(19)2-5-21(20)23(26)7-6-22(26)17-11-18(27)13-28-12-17/h3-4,6,10-13,20-21,23H,2,5,7-9,14H2,1H3,(H,29,32)(H,30,31)/t20-,21-,23+,26-/m1/s1
InChIKeyZYXRCUIIEKNMBF-STLQEOKTSA-N
MW434.51 g/mol
LogP4.58
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]acetic 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]acetic acid (PubChem CID 71542344) has the molecular formula C26H27FN2O3 and a molecular weight of 434.51 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]acetic 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]acetic acid
PubChem CID71542344
Molecular FormulaC26H27FN2O3
Molecular Weight434.51 g/mol
Exact Mass434.20
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]acetic acid
SMILESC[C@]12CC[C@@H]3c4ccc(C(=O)NCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1
InChIInChI=1S/C26H27FN2O3/c1-26-9-8-20-19-4-3-16(25(32)29-14-24(30)31)10-15(19)2-5-21(20)23(26)7-6-22(26)17-11-18(27)13-28-12-17/h3-4,6,10-13,20-21,23H,2,5,7-9,14H2,1H3,(H,29,32)(H,30,31)/t20-,21-,23+,26-/m1/s1
InChIKeyZYXRCUIIEKNMBF-STLQEOKTSA-N
XLogP4.58
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.58
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]acetic 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]acetic 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]acetic acid (CID 71542344) 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]acetic 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]acetic 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]acetic acid is C[C@]12CC[C@@H]3c4ccc(C(=O)NCC(=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]acetic acid?
The InChIKey is ZYXRCUIIEKNMBF-STLQEOKTSA-N. The full InChI is InChI=1S/C26H27FN2O3/c1-26-9-8-20-19-4-3-16(25(32)29-14-24(30)31)10-15(19)2-5-21(20)23(26)7-6-22(26)17-11-18(27)13-28-12-17/h3-4,6,10-13,20-21,23H,2,5,7-9,14H2,1H3,(H,29,32)(H,30,31)/t20-,21-,23+,26-/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]acetic 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]acetic acid has a molecular weight of 434.51 g/mol, XLogP of 4.58, 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]acetic acid is sourced from PubChem (CID 71542344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).