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Ethyl Ursodeoxycholate

CAT: 0572-TRC-E932090-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E932090-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
69519-36-4
Synonyms
Ethyl Ursodeoxycholate; Cholan-24-oic acid, 3,7-dihydroxy-, ethyl ester, (3α,5β,7β)-; Ethyl ursodeoxycholate; Ursodeoxycholic acid ethyl ester
Hazard Statement
No Data Available
Smiles
CCOC(=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]3CC[C@]12C
Molecular Formula
C26 H44 O4
Molecular Weight
420.625
InChI
InChI=1S/C26H44O4/c1-5-30-23(29)9-6-16(2)19-7-8-20-24-21(11-13-26(19,20)4)25(3)12-10-18(27)14-17(25)15-22(24)28/h16-22,24,27-28H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
Additionnal Information
IUPAC name: ethyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoate
Shipping Conditions
Room Temperature

Chemical Information

Ethyl ursodeoxycholate
CAS Number69519-36-4
PubChem CID9931940
IUPAC Nameethyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoate
Molecular FormulaC26H44O4
Molecular Weight420.6
XLogP5.6
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity635
SMILES
CCOC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C26H44O4/c1-5-30-23(29)9-6-16(2)19-7-8-20-24-21(11-13-26(19,20)4)25(3)12-10-18(27)14-17(25)15-22(24)28/h16-22,24,27-28H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
InChIKey
PVTAJGPUZOLNFL-LBSADWJPSA-N
Chemical Structure
2D Structure
2D structure of Ethyl ursodeoxycholate
CAS: 69519-36-4
CID: 9931940
Formula: C26H44O4
MW: 420.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight420.6
XLogP35.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass420.32395988
Monoisotopic Mass420.32395988
Topological Polar Surface Area66.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity635
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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