79955-41-2
QUINOVIC ACID 3-O-BETA-D-GLUCOSIDE
NameQUINOVIC ACID 3-O-BETA-D-GLUCOSIDE
1Identification
【Name】
QUINOVIC ACID 3-O-BETA-D-GLUCOSIDE
【CAS】
【MDL】
MFCD20260528
【English Synonyms】
【Formula】
C36 H56 O10
【MolWeight】
648.828
【Inchi】
InChI=1S/C36H56O10/c1-18-9-14-35(30(41)42)15-16-36(31(43)44)20(25(35)19(18)2)7-8-23-33(5)12-11-24(32(3,4)22(33)10-13-34(23,36)6)46-29-28(40)27(39)26(38)21(17-37)45-29/h7,18-19,21-29,37-40H,8-17H2,1-6H3,(H,41,42)(H,43,44)/t18-,19+,21-,22+,23-,24+,25+,26-,27+,28-,29+,33+,34-,35+,36-/m1/s1
【InChIKey】
InChIKey=AXNXSFBKZQIMPF-ZZZTYRQWSA-N
【SMILES】
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)[C@@H]2[C@H]1C)C(=O)O)C(=O)O
【MOL File】
QUINOVIC ACID 3-O-BE….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:6
H bond acceptor:10
XLogP3:4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
QUINOVIC ACID 3-O-BETA-D-GLUCOSIDE.cml