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3β-Ursodeoxycholic Acid-[d5]

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General Information
Catalog: BLP-007859
Molecular Formula: C24H35D5O4
Molecular Weight: 397.60

Chemical Structure

Description	3β-Ursodeoxycholic Acid-[d5] is the labelled analogue of 3β-Ursodeoxycholic Acid, which is an impurity of Ursodiol. Ursodiol is used as an anticholelithogenic.
Synonyms	3β-Ursodeoxycholic Acid-d5; (3β,5β,7β)-3,7-Dihydroxycholan-24-oic Acid-d5; 3β,7β-Dihydroxy-5β-cholan-24-oic Acid-d5; 3β,7β-Dihydroxy-5β-cholanic Acid-d5; Isoursodeoxycholic Acid-d5; 3beta-Ursodeoxycholic Acid-d5
IUPAC Name	(4R)-4-[(3S,5S,7S,8R,9S,10S,13R,14S,17R)-2,2,3,4,4-pentadeuterio-3,7-dihydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CAS	78919-26-3 (unlabelled)
Canonical SMILES	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
InChI	InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1/i8D2,12D2,16D
InChI Key	RUDATBOHQWOJDD-DYVLGIEGSA-N
Melting Point	97-100°C
Purity	98%
Solubility	Soluble in Dichloromethane, Methanol
Appearance	White to Off-white Solid
Storage	Store at -20°C