Chenodeoxycholic acid diacetate methyl ester

Catalog	DGS2616719
CAS	2616-71-9
Structure
Synonyms	3α,7α-Diacetoxy-5β-cholan-24-oic acid methyl ester
IUPAC Name	methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-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 Weight	490.67
Molecular Formula	C29H46O6
Canonical SMILES	CC(CCC(=O)OC)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OC(=O)C)C)OC(=O)C)C
InChI	InChI=1S/C29H46O6/c1-17(7-10-26(32)33-6)22-8-9-23-27-24(12-14-29(22,23)5)28(4)13-11-21(34-18(2)30)15-20(28)16-25(27)35-19(3)31/h17,20-25,27H,7-16H2,1-6H3/t17-,20+,21-,22-,23+,24+,25-,27+,28+,29-/m1/s1
InChI Key	ZKHVKSAMEUAGEN-JSWGAMEVSA-N
Boiling Point	531.0±25.0 °C (Predicted)
Melting Point	96-98 °C
Purity	95%
Density	1.10±0.1 g/cm³ (Predicted)
Complexity	824
EC Number	636-755-3
Exact Mass	490.32943918
Formal Charge	0
Heavy Atom Count	35
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	0
Isomeric SMILES	C[C@H](CCC(=O)OC)[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)OC(=O)C)C)OC(=O)C)C
Monoisotopic Mass	490.32943918
Rotatable Bond Count	9
Storage Conditions	Room temperature
Topological Polar Surface Area	78.9 Ų
XLogP3-AA	6.4