569-90-4
NEPITRIN
Name
NEPITRIN
Formula
C22 H22 O12
MolWeight
478.404
1Identification
【Name】
NEPITRIN
【CAS】
【MDL】
MFCD01662760
【English Synonyms】
【Formula】
C22 H22 O12
【MolWeight】
478.404
【Inchi】
InChI=1S/C22H22O12/c1-31-21-14(33-22-20(30)19(29)17(27)15(7-23)34-22)6-13-16(18(21)28)11(26)5-12(32-13)8-2-3-9(24)10(25)4-8/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3/t15-,17-,19+,20-,22-/m1/s1
【InChIKey】
InChIKey=DMXHXBGUNHLMQO-IWLDQSELSA-N
【SMILES】
COc1c(cc2c(c1O)c(=O)cc(o2)c3ccc(c(c3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:7
H bond acceptor:12
XLogP3:0.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
NEPITRIN.cml
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