- Canonical SMILES:
CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3N(CCCCn4cc(nn4)c5cccc(N)c5)C(=O)O[C@]13C)OC
- IUPAC name:
(3aS,4R,7S,9R,10R,11R,13R,15R,15aR)-1-{4-[4-(3-aminophenyl)-1H-1,2,3-triazol-1-yl]butyl}-4-ethyl-7-fluoro-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxotetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside
- InChi:
InChI=1S/C43H65FN6O10/c1-12-32-43(8)35(50(40(55)60-43)19-14-13-18-49-23-30(46-47-49)28-16-15-17-29(45)21-28)26(4)33(51)24(2)22-41(6,56-11)37(27(5)36(53)42(7,44)39(54)58-32)59-38-34(52)31(48(9)10)20-25(3)57-38/h15-17,21,23-27,31-32,34-35,37-38,52H,12-14,18-20,22,45H2,1-11H3/t24-,25-,26+,27+,31+,32-,34-,35-,37-,38+,41-,42+,43-/m1/s1
- InChiKey:
IXXFZUPTQVDPPK-ZAWHAJPISA-N
- SMARTS:
[#6]-[#6]-[#6@H]1-[#8]-[#6](=[#8])-[#6@@](-[#6])(-[#9])-[#6](=[#8])-[#6@H](-[#6])-[#6@@H](-[#8]-[#6@@H]2-[#8]-[#6@H](-[#6])-[#6]-[#6@@H](-[#6@H]-2-[#8])-[#7](-[#6])-[#6])-[#6@@](-[#6])(-[#6]-[#6@@H](-[#6])-[#6](=[#8])-[#6@H](-[#6])-[#6@H]2-[#7](-[#6]-[#6]-[#6]-[#6]-[#7]3:[#6]:[#6](:[#7]:[#7]:3)-[#6]3:[#6]:[#6]:[#6]:[#6](-[#7]):[#6]:3)-[#6](=[#8])-[#8]-[#6@]-1-2-[#6])-[#8]-[#6]
25242512
CHEMBL1232510
EM1
DB09308