5-beta-Cholanic Acid

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CAS Number

546-18-9

Synonyms

(R) -4- ((5S,8R,9S,10S,13R,14S,17R) -10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl) pentanoic acid; 5?-Cholan-24-oic acid; 5?-Cholanic acid; 5?-Cholanoic acid; (5?,17?) -?-Methyl-androstane-17-butanoic Acid; L 596205-0; NSC 18161; Ursocholanic Acid

Molecular Formula

C24H40O2

Molecular Weight

360.59

API Name

Cholane

Chemical Information

Ursocholanic Acid

5beta-cholanic acid is a cholanic acid and a member of 5beta-cholanic acids.

CAS Number	546-18-9
PubChem CID	92803
IUPAC Name	(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Formula	C24H40O2
Molecular Weight	360.6
XLogP	8
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	26
Formal Charge	0
Complexity	542

SMILES

C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCCC4)C)C

InChI

InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1

InChIKey

RPKLZQLYODPWTM-LVVAJZGHSA-N

Chemical Structure

2D Structure

CAS: 546-18-9

CID: 92803

Formula: C24H40O2

MW: 360.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	360.6
XLogP3	8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	360.302830514
Monoisotopic Mass	360.302830514
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	542
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
AR-C02713-01	Isoallolithocholic Acid (5-alfa-Cholanic Acid-3-beta-ol)
AR-C02642-01	Cholic Acid Impurity (3,7,22-Trihydroxyl-Cholanic Acid)
AR-C02641-01	1,3,7-trihydroxyl-cholanic acid
AR-U01420-01	3,7-Dioxo-5Î2-cholanic Acid
AR-C02568-01	5-beta-Cholane
AR-C02643-01	Cholic Acid Impurity (3-alpha-Hydroxy-7,12-diketo-5-beta-cholan-24-oic acid)
AR-C07448-01	3-beta,5-alfa,6-beta-Taurotrihydroxycholanoic Acid
AR-C07473-01	3-beta,5-alfa,6-beta-Glycotrihydroxycholanoic Acid
AR-C02704-01	Cholic Acid Impurity 5
AR-C07449-01	3-beta,5-alfa,6-beta-Taurotrihydroxycholanoic Acid-d5

Alternative Products

Catalog	Name
RM-C081401-01	5-Beta-Cholanic Acid
A9952-10	5β-Cholanic acid
504668	5α- CHOLANIC ACID
BUP06626-01	5ß-Cholanic acid
HY-W127512R-01	5β-Cholanic acid (Standard)
TRC-C431433-250MG	5-Beta-Cholanic Acid-3Alpha-ol-6-one
504987	5β-CHOLANIC ACID-3-ONE
504657	5β-CHOLANIC ACID-3α-OL
C8630-1	5α-CHOLANIC acid-3α-OL
505320	5α-CHOLANIC ACID-3-ONE

5-beta-Cholanic Acid

Chemical Information

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