1Identification
【Name】
RYANODINE
【CAS】
【MDL】
MFCD00151119
【English Synonyms】
1H-PYRROLE-2-CARBOXYLIC ACID, (3S,4R,4AR,6S,7S,8R,8AS,8BR,9S,9AS)-DODECAHYDRO-4,6,7,8A,8B,9A-HEXAHYDROXY-3,6A,9-TRIMETHYL-7-(1-METHYLETHYL)-6,9-METHANOBENZO[1,2]PENTALENO[1,6-BC]FURAN-8-YL ESTER
【Formula】
C25 H35 N O9
【MolWeight】
493.549
【Inchi】
InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19+,20-,21-,22+,23+,24+,25+/m0/s1
【InChIKey】
InChIKey=JJSYXNQGLHBRRK-SFEDZAPPSA-N
【SMILES】
C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@@]5([C@]([C@H]([C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)OC(=O)c6ccc[nH]6)(C(C)C)O)C)O)C)O
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:7
H bond acceptor:10
XLogP3:1.0
Bulk/Fine:FB
3Material Safety Data Sheet(MSDS)
4CML File
RYANODINE.cml