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Cholic Acid Methyl Ester

CAT: 0572-TRC-C432610-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C432610-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1448-36-8
Synonyms
Methyl Cholate; Cholan-24-oic acid, 3,7,12-trihydroxy-, methyl ester, (3α,5β,7α,12α)-; Cholic acid, methyl ester (6CI,7CI,8CI); Methyl 3α,7α,12α-trihydroxy-5β-cholan-24-ate; Methyl 3α,7α,12α-trihydroxy-5β-cholan-24-oate; Methyl 3α,7α,12α-trihydroxy-5β-cholanoate; Methyl cholate; NSC 126794
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Molecular Formula
C25 H42 O5
Molecular Weight
422.6
InChI
InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1
Additionnal Information
IUPAC name: methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Methyl cholate

Cholic Acid Methyl Ester is a bile acid.

CAS Number1448-36-8
PubChem CID10960835
IUPAC Namemethyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
Molecular FormulaC25H42O5
Molecular Weight422.6
XLogP3.9
Topological Polar Surface Area87
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity651
SMILES
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1
InChIKey
DLYVTEULDNMQAR-SRNOMOOLSA-N
Chemical Structure
2D Structure
2D structure of Methyl cholate
CAS: 1448-36-8
CID: 10960835
Formula: C25H42O5
MW: 422.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight422.6
XLogP33.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass422.30322444
Monoisotopic Mass422.30322444
Topological Polar Surface Area87 Ų
Heavy Atom Count30
Formal Charge0
Complexity651
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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