echinocandin D
Chemical Formula:
C52H81N7O13
Molecular Weight:
1012.251 Daltons
Monoisotopic Mass:
1011.5892357238 Daltons
SMILES:
CCCCCC=CCC=CCCCCCCCC(=O)NC3(C(NC(C(O)C)C(=O)N1(C(CC(O)C1)C(=O)NC(C(NC(C(O)C)C(=O)N2(C(C(O)C(C)C2)C(NCCC3)=O))=O)C(O)CC4(=CC=C(O)C=C4)))=O)
InChI:
1S/C52H81N7O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-41(65)54-38-21-20-27-53-50(70)45-46(66)32(2)30-59(45)52(72)43(34(4)61)56-49(69)44(40(64)28-35-23-25-36(62)26-24-35)57-48(68)39-29-37(63)31-58(39)51(71)42(33(3)60)55-47(38)67/h9-10,12-13,23-26,32-34,37-40,42-46,60-64,66H,5-8,11,14-22,27-31H2,1-4H3,(H,53,70)(H,54,65)(H,55,67)(H,56,69)(H,57,68)/b10-9-,13-12-/t32-,33+,34+,37+,38-,39-,40+,42-,43-,44-,45-,46-/m0/s1
InChIKey:
Databases
MetaCyc:
CPD-17739
PubChem (CID):
12773979
MetaNetX:
MNXM148233