CACOTHELINE MONOHYDRATE ,561-20-6 _Chemical Cloud Database

CACOTHELINE MONOHYDRATE

Basic Information
Product Name：	CACOTHELINE MONOHYDRATE
CAS：	561-20-6
English Synonyms：	CACOTHELINE MONOHYDRATE ; CACOTHELINE HYDRATE
MDL Number.：	MFCD10566883
H bond acceptor：	10
H bond donor：	2
Smile：	C1CN2CC3=CCO[C@H]([C@@H]4[C@H]3C[C@H]2[C@@]15[C@H]4NC6=C(C(=O)C(=O)C=C56)[N+](=O)[O-])CC(=O)O.O
InChi：	InChI=1S/C21H21N3O7.H2O/c25-12-6-11-17(18(19(12)28)24(29)30)22-20-16-10-5-14-21(11,20)2-3-23(14)8-9(10)1-4-31-13(16)7-15(26)27;/h1,6,10,13-14,16,20,22H,2-5,7-8H2,(H,26,27);1H2/t10-,13-,14-,16-,20-,21+;/m0./s1
InChiKey：	InChIKey=JNWFRPUTWJCOEN-NZHNXQRUSA-N

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