Methyl Cholate

Catalog	DGS1448368
CAS	1448-36-8
Structure
Synonyms	Cholic acid methyl ester
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
Molecular Weight	422.61
Molecular Formula	C25H42O5
Canonical SMILES	CC(CCC(=O)OC)C1CCC2C1(C(CC3C2C(CC4C3(CCC(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
InChI Key	DLYVTEULDNMQAR-SRNOMOOLSA-N
Boiling Point	541.6±50.0 °C (Predicted)
Melting Point	155-156 °C
Purity	97%
Density	1.141±0.06 g/cm³ (Predicted)
Solubility	Insoluble in water, soluble in medium polarity organic solvents.
Appearance	Off-white solid
Storage	Solid
Complexity	652
EC Number	215-903-7
Exact Mass	422.30322444
Formal Charge	0
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	3
Isomeric 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
MDL Number	MFCD00064934
Monoisotopic Mass	422.30322444
Rotatable Bond Count	5
Storage Conditions	Ambient temperature
Topological Polar Surface Area	87 Ų
XLogP3-AA	3.9