Aplyronine A

Molecular Formula: C53H90N2O12


InChI: InChI=1/C53H90N2O12/c1-34-24-25-35(2)46(64-15)28-26-36(3)50(60)39(6)45(58)21-17-16-18-23-49(59)66-47(22-19-20-44(32-34)63-14)40(7)51(61)37(4)27-29-48(67-53(62)42(9)54(11)12)41(8)52(65-43(10)57)38(5)30-31-55(13)33-56/h16-20,23,25,30-31,33-34,36-42,44-48,50-52,58,60-61H,21-22,24,26-29,32H2,1-15H3/b17-16+,20-19+,23-18+,31-30+,35-25+/t34-,36-,37+,38-,39-,40-,41+,42u,44+,45-,46+,47+,48-,50-,51+,52-/m1/s1

InChIKey: InChIKey=BBBHWFQBKKSMGH-WNOXPXSSBV
SMILES: CC1CCC(C(=CCC(CC(C=CCC(OC(=O)C=CC=CCC(C(C1O)C)O)C(C)C(C(C)CCC(C(C)C(C(C)C=CN(C)C=O)OC(=O)C)OC(=O)C(C)N(C)C)O)OC)C)C)OC

Names:
    Aplyronine A
    NSC687160
    151923-86-3
    [(E,3R,4R,5R,6R,9S,10S,11S)-4-acetyloxy-11-[(3E,5E,8R,9R,10R,11R,14S,15E,18R,20R,21E,24S)-8,10-dihydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-24-yl]-1-(formyl-methyl-amino)-10-hydroxy-3,5,9-trimethyl-dodec-1-en-6-yl] 2-dimethylaminopropanoate

Registries:
    PubChem CID 5459290
    PubChem ID 8142508