4,6-ISOQUINOLINEDIOL, 1,2,3,4-TETRAHYDRO-1-(4-HYDROXY-3-METHOXYPHENYL)-, HEXANEDIOATE, HYDRATE (4:2:1)

CAS No.
79677-09-1
CCD No.
CCD00250260
Formula
4 C16 H17 N O4 . 2 C6 H10 O4 . H2 O
MolWeight
1459.55

Basic Information

Product Name: 4,6-ISOQUINOLINEDIOL, 1,2,3,4-TETRAHYDRO-1-(4-HYDROXY-3-METHOXYPHENYL)-, HEXANEDIOATE, HYDRATE (4:2:1)
CAS: 79677-09-1
English Synonyms: 4,6-ISOQUINOLINEDIOL, 1,2,3,4-TETRAHYDRO-1-(4-HYDROXY-3-METHOXYPHENYL)-, HEXANEDIOATE, HYDRATE (4:2:1)
MDL Number.: MFCD01747230
H bond acceptor: 5
H bond donor: 4
Smile: COc1cc(ccc1O)C2c3ccc(cc3C(CN2)O)O.COc1cc(ccc1O)C2c3ccc(cc3C(CN2)O)O.COc1cc(ccc1O)C2c3ccc(cc3C(CN2)O)O.COc1cc(ccc1O)C2c3ccc(cc3C(CN2)O)O.C(CCC(=O)O)CC(=O)O.C(CCC(=O)O)CC(=O)O.O
InChi: InChI=1S/4C16H17NO4.2C6H10O4.H2O/c4*1-21-15-6-9(2-5-13(15)19)16-11-4-3-10(18)7-12(11)14(20)8-17-16;2*7-5(8)3-1-2-4-6(9)10;/h4*2-7,14,16-20H,8H2,1H3;2*1-4H2,(H,7,8)(H,9,10);1H2
InChiKey: InChIKey=DLZRHEOPTWERPY-UHFFFAOYSA-N

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