53626-67-8
DIHYDRO-BETA-METHYLDIGOXIN
NameDIHYDRO-BETA-METHYLDIGOXIN
1Identification
【Name】
DIHYDRO-BETA-METHYLDIGOXIN
【CAS】
【MDL】
MFCD16876344
【English Synonyms】
【Formula】
C42 H68 O14
【MolWeight】
796.985
【Inchi】
InChI=1S/C42H68O14/c1-20-36(49-6)29(43)17-34(51-20)55-38-22(3)53-35(19-31(38)45)56-37-21(2)52-33(18-30(37)44)54-24-9-12-40(4)23(15-24)7-8-27-28(40)16-32(46)41(5)26(10-13-42(27,41)48)25-11-14-50-39(25)47/h20-38,43-46,48H,7-19H2,1-6H3/t20-,21-,22-,23-,24+,25?,26-,27-,28+,29+,30+,31+,32-,33+,34+,35+,36-,37-,38-,40+,41+,42+/m1/s1
【InChIKey】
InChIKey=SILVAJRHKKFVKF-UHFVNBNISA-N
【SMILES】
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8CCOC8=O)O)C)O)C)C)C)O)OC
【MOL File】
DIHYDRO-BETA-METHYLD….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:5
H bond acceptor:14
XLogP3:2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
DIHYDRO-BETA-METHYLDIGOXIN.cml