(8S,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carbonyl]oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

C31H31FN2O8 — CID 67505773

IUPAC(8S,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carbonyl]oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](OC(=O)c4ccc(Oc5ccc(=O)[nH]c5)nc4)(C(=O)O)[C@@]3(C)C[C@H](O)C12F
InChIInChI=1S/C31H31FN2O8/c1-28-11-9-19(35)13-18(28)4-6-22-21-10-12-30(27(39)40,29(21,2)14-23(36)31(22,28)32)42-26(38)17-3-8-25(34-15-17)41-20-5-7-24(37)33-16-20/h3,5,7-9,11,13,15-16,21-23,36H,4,6,10,12,14H2,1-2H3,(H,33,37)(H,39,40)/t21-,22-,23-,28-,29-,30+,31?/m0/s1
InChIKeyVHMXKWYWGGLAJS-GSKQAGRYSA-N
MW578.59 g/mol
LogP3.91
Rot. Bonds5

About (8S,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carbonyl]oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

(8S,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carbonyl]oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 67505773) has the molecular formula C31H31FN2O8 and a molecular weight of 578.59 g/mol. Its IUPAC name is (8S,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carbonyl]oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

Compound Name(8S,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carbonyl]oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
PubChem CID67505773
Molecular FormulaC31H31FN2O8
Molecular Weight578.59 g/mol
Exact Mass578.21
IUPAC Name(8S,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carbonyl]oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](OC(=O)c4ccc(Oc5ccc(=O)[nH]c5)nc4)(C(=O)O)[C@@]3(C)C[C@H](O)C12F
InChIInChI=1S/C31H31FN2O8/c1-28-11-9-19(35)13-18(28)4-6-22-21-10-12-30(27(39)40,29(21,2)14-23(36)31(22,28)32)42-26(38)17-3-8-25(34-15-17)41-20-5-7-24(37)33-16-20/h3,5,7-9,11,13,15-16,21-23,36H,4,6,10,12,14H2,1-2H3,(H,33,37)(H,39,40)/t21-,22-,23-,28-,29-,30+,31?/m0/s1
InChIKeyVHMXKWYWGGLAJS-GSKQAGRYSA-N
XLogP3.91
TPSA155.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.59
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (8S,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carbonyl]oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carbonyl]oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The IUPAC name of (8S,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carbonyl]oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 67505773) is (8S,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carbonyl]oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.
What is the SMILES notation for (8S,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carbonyl]oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The canonical SMILES for (8S,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carbonyl]oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](OC(=O)c4ccc(Oc5ccc(=O)[nH]c5)nc4)(C(=O)O)[C@@]3(C)C[C@H](O)C12F.
What is the InChIKey of (8S,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carbonyl]oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The InChIKey is VHMXKWYWGGLAJS-GSKQAGRYSA-N. The full InChI is InChI=1S/C31H31FN2O8/c1-28-11-9-19(35)13-18(28)4-6-22-21-10-12-30(27(39)40,29(21,2)14-23(36)31(22,28)32)42-26(38)17-3-8-25(34-15-17)41-20-5-7-24(37)33-16-20/h3,5,7-9,11,13,15-16,21-23,36H,4,6,10,12,14H2,1-2H3,(H,33,37)(H,39,40)/t21-,22-,23-,28-,29-,30+,31?/m0/s1.
What are the key properties of (8S,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carbonyl]oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
(8S,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carbonyl]oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 578.59 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-[6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carbonyl]oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 67505773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).