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Glycodeoxycholic Acid Ethyl Ester

CAT: 1299-RM-G123301-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-G123301-02Size:25 mg
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CAS Number
70779-06-5
Synonyms
Ethyl 2- ((R) -4- ((3R,5R,8R,9S,10S,12S,13R,14S,17R) -3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl) pentanamido) acetate
Molecular Formula
C28H47NO5
Molecular Weight
477.68
Target Alternative Name
Glycodeoxycholic Acid
Product Name Synonym
Ethyl 2- ((R) -4- ((3R,5R,8R,9S,10S,12S,13R,14S,17R) -3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl) pentanamido) acetate

Chemical Information

Ethyl glycodeoxycholate
CAS Number70779-06-5
PubChem CID122129462
IUPAC Nameethyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,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]pentanoyl]amino]acetate
Molecular FormulaC28H47NO5
Molecular Weight477.7
XLogP5
Topological Polar Surface Area95.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count34
Formal Charge0
Complexity757
SMILES
CCOC(=O)CNC(=O)CC[C@@H](C)[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/C28H47NO5/c1-5-34-26(33)16-29-25(32)11-6-17(2)21-9-10-22-20-8-7-18-14-19(30)12-13-27(18,3)23(20)15-24(31)28(21,22)4/h17-24,30-31H,5-16H2,1-4H3,(H,29,32)/t17-,18-,19-,20+,21-,22+,23+,24+,27+,28-/m1/s1
InChIKey
GKLVYRKNWVKNTJ-YCHOJBIXSA-N
Chemical Structure
2D Structure
2D structure of Ethyl glycodeoxycholate
CAS: 70779-06-5
CID: 122129462
Formula: C28H47NO5
MW: 477.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight477.7
XLogP35
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass477.34542360
Monoisotopic Mass477.34542360
Topological Polar Surface Area95.9 Ų
Heavy Atom Count34
Formal Charge0
Complexity757
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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