echinocandin B nucleus
Chemical Formula:
C34H52N7O15
Molecular Weight:
798.823 Daltons
Monoisotopic Mass:
798.3521390371001 Daltons
SMILES:
CC1(C(O)C3(N(C1)C(=O)C(C(O)C)NC(=O)C(NC(C2(N(CC(O)C2)C(=O)C(C(O)C)NC(C([N+])CC(O)C(O)NC3=O)=O))=O)C(O)C(O)C4(=CC=C(O)C=C4)))
InChI:
1S/C34H51N7O15/c1-12-10-41-24(25(12)47)32(54)39-30(52)20(46)9-18(35)28(50)36-21(13(2)42)33(55)40-11-17(45)8-19(40)29(51)38-23(31(53)37-22(14(3)43)34(41)56)27(49)26(48)15-4-6-16(44)7-5-15/h4-7,12-14,17-27,30,42-49,52H,8-11,35H2,1-3H3,(H,36,50)(H,37,53)(H,38,51)(H,39,54)/p+1/t12-,13+,14+,17+,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,30+/m0/s1
InChIKey:
Databases
MetaCyc:
CPD-17775
PubChem (CID):
91820167
MetaNetX:
MNXM17160