(11Α)-16,16-Difluoro-11-Hydroxy-9,15-Dioxoprostan-1-Oic Acid

CAS: 136790-76-6 | C20H32F2O5

Loading 3D structure...

CAS Registry Number: 136790-76-6

Molecular Formula: C20H32F2O5

Molecular Mass: 390.47 g/mol

(11Α)-16,16-Difluoro-11-Hydroxy-9,15-Dioxoprostan-1-Oic Acid

Prostan-1-oic acid, 16,16-difluoro-11-hydroxy-9,15-dioxo-, (11α)-

(11α)-16,16-Difluoro-11-hydroxy-9,15-dioxoprostan-1-oic acid

RU 0211

Lubiprostone

CCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O

InChI=1S/C20H32F2O5/c1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h14-15,17,24H,2-13H2,1H3,(H,26,27)/t14-,15-,17-/m1/s1

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	390.47 g/mol	CAS Common Chemistry
	390.46700000000027 g/mol	RDKit
	390.2217805639999 g/mol	RDKit
Canonical SMILES	O=C(O)CCCCCCC1C(=O)CC(O)C1CCC(=O)C(F)(F)CCCC	CAS Common Chemistry
InChI	InChI=1S/C20H32F2O5/c1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h14-15,17,24H,2-13H2,1H3,(H,26,27)/t14-,15-,17-/m1/s1	CAS Common Chemistry
InChI Key	InChIKey=DBVFKLAGQHYVGQ-BFYDXBDKSA-N	CAS Common Chemistry
Name	(11α)-16,16-Difluoro-11-hydroxy-9,15-dioxoprostan-1-oic acid	CAS Common Chemistry
Heavy Atom Count	27	RDKit
Hydrogen Bond Acceptors	4	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	14	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	91.67 Å²	RDKit
LogP	4.1525000000000025	RDKit
Molar Refractivity	96.66160000000006	RDKit