InChI=1S/C29H36BrN3O6/c1-14-8-9-29(16(3)11-15(2)27(39-29)17(4)26(34)19-7-6-10-32-19)38-20(14)13-22-33-25-21(37-22)12-18(30)24(31-5)23(25)28(35)36/h6-7,10,12,14-17,20,27,31-32H,8-9,11,13H2,1-5H3,(H,35,36)/t14-,15-,16-,17-,20-,27+,29+/m1/s1

【InChIKey】

InChIKey=LDXQFZZGVTWFCF-FHYGWRBKSA-N

【SMILES】

C[C@@H]1CC[C@]2([C@@H](C[C@H]([C@H](O2)[C@H](C)C(=O)c3ccc[nH]3)C)C)O[C@@H]1Cc4nc5c(o4)cc(c(c5C(=O)O)NC)Br

【MOL File】

4-BROMO-A23187.mol

2Chemical and Physical Properties

【Computed Properties】

H bond donor:3

H bond acceptor:9

XLogP3:8.0

Bulk/Fine:FB

3Material Safety Data Sheet(MSDS)

【Safety informationSymbol】

GHS07

【hazard symbol】

【Risk Code】

20/21/22-36/37/38

【Safe Code】

26-36/37

【WGK Germany】

4CML File

4-BROMO-A23187.cml

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1Identification

【Name】

【CAS】

【MDL】

【English Synonyms】

【Formula】

【MolWeight】

【Inchi】