7727-82-4
METHYL DEHYDROCHOLATE
NameMETHYL DEHYDROCHOLATE
1Identification
【Name】
METHYL DEHYDROCHOLATE
【CAS】
【MDL】
MFCD00078998
【English Synonyms】
【Formula】
C25 H36 O5
【MolWeight】
416.554
【Inchi】
InChI=1S/C25H36O5/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/h14-15,17-19,23H,5-13H2,1-4H3/t14-,15+,17-,18+,19+,23+,24+,25-/m1/s1
【InChIKey】
InChIKey=ZNRVRJLOYAQJBW-QIGXKWAMSA-N
【SMILES】
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C
【MOL File】
METHYL DEHYDROCHOLAT….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:5
XLogP3:2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
METHYL DEHYDROCHOLATE.cml