68289-59-8
NEOAGAROHEXAITOL
Name
NEOAGAROHEXAITOL
Formula
C36 H58 O28
MolWeight
938.826
1Identification
【Name】
NEOAGAROHEXAITOL
【CAS】
【MDL】
MFCD00133657
【English Synonyms】
【Formula】
C36 H58 O28
【MolWeight】
938.826
【Inchi】
InChI=1S/C36H58O28/c37-1-8(41)24-25(9(42)5-52-24)60-33-20(48)28(16(44)11(3-39)56-33)63-36-23(51)31-27(14(59-36)7-54-31)62-34-21(49)29(17(45)12(4-40)57-34)64-35-22(50)30-26(13(58-35)6-53-30)61-32-19(47)18(46)15(43)10(2-38)55-32/h8-51H,1-7H2/t8-,9+,10-,11-,12-,13+,14+,15+,16+,17+,18+,19-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+/m1/s1
【InChIKey】
InChIKey=MDDTZRQNBOQDHS-DSDUNIIZSA-N
【SMILES】
C1[C@@H]([C@@H]([C@H](O1)[C@@H](CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]4[C@@H]([C@@H](O3)CO4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]7[C@@H]([C@@H](O6)CO7)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)O)O)O
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:15
H bond acceptor:28
XLogP3:-11.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
【WGK Germany】
3
4CML File
NEOAGAROHEXAITOL.cml
Quick Release
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