51330-27-9
SOYASAPONIN I
Name
SOYASAPONIN I
Formula
C48 H78 O18
MolWeight
943.126
1Identification
【Name】
SOYASAPONIN I
【CAS】
【MDL】
MFCD02752366
【English Synonyms】
【Formula】
C48 H78 O18
【MolWeight】
943.126
【Inchi】
InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
【InChIKey】
InChIKey=PTDAHAWQAGSZDD-IOVCITQVSA-N
【SMILES】
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:11
H bond acceptor:18
XLogP3:1.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
SOYASAPONIN I.cml
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