1-[[[(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]cyclopentane-1-carboxylic acid

C31H35FN2O3 — CID 71542245

IUPAC1-[[[(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]cyclopentane-1-carboxylic acid
SMILESC[C@]12CC[C@@H]3c4ccc(C(=O)NCC5(C(=O)O)CCCC5)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1
InChIInChI=1S/C31H35FN2O3/c1-30-13-10-24-23-6-5-20(28(35)34-18-31(29(36)37)11-2-3-12-31)14-19(23)4-7-25(24)27(30)9-8-26(30)21-15-22(32)17-33-16-21/h5-6,8,14-17,24-25,27H,2-4,7,9-13,18H2,1H3,(H,34,35)(H,36,37)/t24-,25-,27+,30-/m1/s1
InChIKeyOPOBSLFISOPPMG-SBWMLCTNSA-N
MW502.63 g/mol
LogP6.15
Rot. Bonds5

About 1-[[[(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]cyclopentane-1-carboxylic acid

1-[[[(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]cyclopentane-1-carboxylic acid (PubChem CID 71542245) has the molecular formula C31H35FN2O3 and a molecular weight of 502.63 g/mol. Its IUPAC name is 1-[[[(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]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[(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]cyclopentane-1-carboxylic acid
PubChem CID71542245
Molecular FormulaC31H35FN2O3
Molecular Weight502.63 g/mol
Exact Mass502.26
IUPAC Name1-[[[(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]cyclopentane-1-carboxylic acid
SMILESC[C@]12CC[C@@H]3c4ccc(C(=O)NCC5(C(=O)O)CCCC5)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1
InChIInChI=1S/C31H35FN2O3/c1-30-13-10-24-23-6-5-20(28(35)34-18-31(29(36)37)11-2-3-12-31)14-19(23)4-7-25(24)27(30)9-8-26(30)21-15-22(32)17-33-16-21/h5-6,8,14-17,24-25,27H,2-4,7,9-13,18H2,1H3,(H,34,35)(H,36,37)/t24-,25-,27+,30-/m1/s1
InChIKeyOPOBSLFISOPPMG-SBWMLCTNSA-N
XLogP6.15
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.63
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[[(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]cyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[[(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]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[[(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]cyclopentane-1-carboxylic acid (CID 71542245) is 1-[[[(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]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[[(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]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[[(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]cyclopentane-1-carboxylic acid is C[C@]12CC[C@@H]3c4ccc(C(=O)NCC5(C(=O)O)CCCC5)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1.
What is the InChIKey of 1-[[[(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]cyclopentane-1-carboxylic acid?
The InChIKey is OPOBSLFISOPPMG-SBWMLCTNSA-N. The full InChI is InChI=1S/C31H35FN2O3/c1-30-13-10-24-23-6-5-20(28(35)34-18-31(29(36)37)11-2-3-12-31)14-19(23)4-7-25(24)27(30)9-8-26(30)21-15-22(32)17-33-16-21/h5-6,8,14-17,24-25,27H,2-4,7,9-13,18H2,1H3,(H,34,35)(H,36,37)/t24-,25-,27+,30-/m1/s1.
What are the key properties of 1-[[[(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]cyclopentane-1-carboxylic acid?
1-[[[(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]cyclopentane-1-carboxylic acid has a molecular weight of 502.63 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(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]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 71542245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).