3-alpha,12-beta-Dihydroxycholanoic Acid

CAT: 1596-AR-C02703-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-C02703-01Size:10 Units

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CAS Number

570-62-7

Synonyms

3?,12?-Dihydroxy-5?-cholan-24-oic Acid; 3?,12?-Dihydroxy-5?-cholanic Acid; 12-Epideoxycholic Acid; 12-epi-Deoxycholic Acid; 3?,12?-Dihydroxy-5?-cholan-24-oic Acid; 3?,12?-Dihydroxy-5?-cholanic Acid; 3?,12?-Dihydroxy-5?-cholanoic Acid; (R) -4- ((3R,5R,8R,9S,10S,12R,13R,14S,17R) -3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl) pentanoic Acid

Molecular Formula

C24H40O4

Molecular Weight

392.58

API Name

Cholic Acid

Chemical Information

(3alpha,5beta,12beta)-3,12-Dihydroxycholan-24-oic acid

12-Epideoxycholic acid is a cholanoid.

CAS Number	570-62-7
PubChem CID	5283831
IUPAC Name	(4R)-4-[(3R,5R,8R,9S,10S,12R,13R,14S,17R)-3,12-dihydroxy-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	C24H40O4
Molecular Weight	392.6
XLogP	4.9
Topological Polar Surface Area	77.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	28
Formal Charge	0
Complexity	605

SMILES

C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

InChI

InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21-,23+,24-/m1/s1

InChIKey

KXGVEGMKQFWNSR-MFSKYVBHSA-N

Chemical Structure

2D Structure

CAS: 570-62-7

CID: 5283831

Formula: C24H40O4

MW: 392.6

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	392.6
XLogP3	4.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	392.29265975
Monoisotopic Mass	392.29265975
Topological Polar Surface Area	77.8 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	605
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
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
GTR19204470-01	3α,12β-Dihydroxycholanoic acid
HY-43470R-01	3α,12β-Dihydroxycholanoic acid (Standard)
OR1001755	3a,12ß-Dihydroxycholanoic acid
AAA57062-01	3±,122-Dihydroxycholanoic acid
TRC-D447440-10MG	3Alpha,12Beta-Dihydroxycholanoic Acid
TRC-D447440-100MG	3a,12b-Dihydroxycholanoic Acid
CS-O-16492	(3-Alpha,5-Beta,12-Beta) -3,12-Dihydroxy-Cholan-24-Oic Acid
OR3500T	7,7-Azo-3-alpha-12-alpha-dihydroxycholanic acid
048737	Alpha-Santalen-12-oic acid
TRC-D493393-50MG	3,12-Dihydroxyhexadecanoic Acid

3-alpha,12-beta-Dihydroxycholanoic Acid

Chemical Information

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