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

C31H35FN2O4 — CID 71542154

IUPAC4-[[[(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
SMILESC[C@]12CC[C@@H]3c4ccc(C(=O)NCC5(C(=O)O)CCOCC5)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1
InChIInChI=1S/C31H35FN2O4/c1-30-9-8-24-23-4-3-20(28(35)34-18-31(29(36)37)10-12-38-13-11-31)14-19(23)2-5-25(24)27(30)7-6-26(30)21-15-22(32)17-33-16-21/h3-4,6,14-17,24-25,27H,2,5,7-13,18H2,1H3,(H,34,35)(H,36,37)/t24-,25-,27+,30-/m1/s1
InChIKeyQTSDHDVVFOKLCM-SBWMLCTNSA-N
MW518.63 g/mol
LogP5.38
Rot. Bonds5

About 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

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 (PubChem CID 71542154) has the molecular formula C31H35FN2O4 and a molecular weight of 518.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[[(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
PubChem CID71542154
Molecular FormulaC31H35FN2O4
Molecular Weight518.63 g/mol
Exact Mass518.26
IUPAC Name4-[[[(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
SMILESC[C@]12CC[C@@H]3c4ccc(C(=O)NCC5(C(=O)O)CCOCC5)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1
InChIInChI=1S/C31H35FN2O4/c1-30-9-8-24-23-4-3-20(28(35)34-18-31(29(36)37)10-12-38-13-11-31)14-19(23)2-5-25(24)27(30)7-6-26(30)21-15-22(32)17-33-16-21/h3-4,6,14-17,24-25,27H,2,5,7-13,18H2,1H3,(H,34,35)(H,36,37)/t24-,25-,27+,30-/m1/s1
InChIKeyQTSDHDVVFOKLCM-SBWMLCTNSA-N
XLogP5.38
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CC[C@@H]3c4ccc(C(=O)NCC5(C(=O)O)CCOCC5)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1.
What is the InChIKey of 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?
The InChIKey is QTSDHDVVFOKLCM-SBWMLCTNSA-N. The full InChI is InChI=1S/C31H35FN2O4/c1-30-9-8-24-23-4-3-20(28(35)34-18-31(29(36)37)10-12-38-13-11-31)14-19(23)2-5-25(24)27(30)7-6-26(30)21-15-22(32)17-33-16-21/h3-4,6,14-17,24-25,27H,2,5,7-13,18H2,1H3,(H,34,35)(H,36,37)/t24-,25-,27+,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 518.63 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71542154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).