Product Name
Chenodeoxycholic Acid
Category
Steroidal Compounds
Synonyms
Deoxychenocholic acid
IUPAC Name
(4R)-4-[(3R,5S,7R,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]pentanoic acid
Molecular Formula
C24H40O4
Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
InChI
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
InChI Key
RUDATBOHQWOJDD-BSWAIDMHSA-N
Melting Point
165-167 °C(lit.)
Solubility
Practically insoluble in water
Appearance
White to off-white powder
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
10
Hazard Statements
Xn:Harmful
Hydrogen Bond Acceptor Count
4
Hydrogen Bond Donor Count
3
Isomeric SMILES
C[C@H](CCC(=O)O)[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
Monoisotopic Mass
392.29265975
Safety Description
S36/37-S45
Topological Polar Surface Area
77.8 Ų