CAS 19246-13-0 | Chol-5-en-24-oic acid, 3,7-dihydroxy-, (3β,7α)- | CAS Number 19246-13-0

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19246-13-0 | Chol-5-en-24-oic acid, 3,7-dihydroxy-, (3β,7α)-

CAS No: 19246-13-0 Catalog No: AG002G0F MDL No:

Product Description

Catalog Number:

AG002G0F

Chemical Name:

Chol-5-en-24-oic acid, 3,7-dihydroxy-, (3β,7α)-

CAS Number:

19246-13-0

Molecular Formula:

C24H38O4

Molecular Weight:

390.5561

IUPAC Name:

(4R)-4-[(3S,7S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

InChI:

InChI=1S/C24H38O4/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/h13-14,16-20,22,25-26H,4-12H2,1-3H3,(H,27,28)/t14-,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1

InChI Key:

PXHCARRJGFGPAC-YCBRVCGJSA-N

SMILES:

O[C@H]1CC[C@]2(C(=C[C@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C1)C

Properties

Complexity:

657

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

390.277g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

390.564g/mol

Monoisotopic Mass:

390.277g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

77.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

4.3

Literature

Title	Journal
Titration of bile acid supplements in 3beta-hydroxy-Delta 5-C27-steroid dehydrogenase/isomerase deficiency.	Journal of pediatric gastroenterology and nutrition 20100601
Variable clinical spectrum of the most common inborn error of bile acid metabolism--3beta-hydroxy-Delta 5-C27-steroid dehydrogenase deficiency.	Journal of pediatric gastroenterology and nutrition 20100101
Bioconversion of 3beta-hydroxy-5-cholenoic acid into chenodeoxycholic acid by rat brain enzyme systems.	Journal of lipid research 20040901