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3338-16-7

3338-16-7 structural image
Product Name: (3b,5b,7a,12a)-3,7,12-trihydroxy-Cholan-24-oic acid
Formula: C24H40O5
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid

COMPUTED DESCRIPTORS

Molecular Weight 408.6 g/mol
XLogP3 3.6
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 5
Rotatable Bond Count 4
Exact Mass 408.28757437 g/mol
Monoisotopic Mass 408.28757437 g/mol
Topological Polar Surface Area 98 Ų
Heavy Atom Count 29
Formal Charge 0
Complexity 637
Isotope Atom Count 0
Defined Atom Stereocenter Count 11
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid is a trihydroxy-5beta-cholanic acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3, 7 and 12 (the 3beta,7alpha,12alpha stereoisomer). It has a role as a human metabolite. It is a trihydroxy-5beta-cholanic acid, a 12alpha-hydroxy steroid, a 3beta-hydroxy steroid, a bile acid and a 7alpha-hydroxy steroid. It is a conjugate acid of a 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate.