34096-83-8
GLYCYRRHETIC ACID 3-O-GLUCURONIDE
NameGLYCYRRHETIC ACID 3-O-GLUCURONIDE
1Identification
【Name】
GLYCYRRHETIC ACID 3-O-GLUCURONIDE
【CAS】
【MDL】
MFCD00210301
【English Synonyms】
【Formula】
C36 H54 O10
【MolWeight】
646.813
【Inchi】
InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)/t19-,21-,22-,23-,24-,25+,26-,27+,29+,32+,33-,34-,35+,36+/m0/s1
【InChIKey】
InChIKey=HLDYLAJAWSKPFZ-QDPIGISRSA-N
【SMILES】
CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C)C(=O)C=C5[C@]3(CC[C@@]6([C@H]5C[C@@](CC6)(C)C(=O)O)C)C)C)C
【MOL File】
GLYCYRRHETIC ACID 3-….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:5
H bond acceptor:10
XLogP3:5.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
GLYCYRRHETIC ACID 3-O-GLUCURONIDE.cml