S-demethyl-thiocoraline dithiol
Chemical Formula:
C46H54N10O12S6
Molecular Weight:
1131.352 Daltons
Monoisotopic Mass:
1130.2246913906001 Daltons
SMILES:
CN3(C(=O)CNC(=O)C(NC(=O)C2(N=C1(C=CC=CC1=CC(O)=2)))CSC(=O)C(CS)N(C)C(=O)C(CS)N(C)C(=O)CNC(=O)C(CSC(=O)C(CS)N(C)C(=O)C3CS)NC(=O)C5(=NC4(=CC=CC=C4C=C(O)5)))
InChI:
1S/C46H54N10O12S6/c1-53-29(17-69)43(65)55(3)31(19-71)45(67)73-22-28(52-42(64)38-34(58)14-24-10-6-8-12-26(24)50-38)40(62)48-16-36(60)54(2)30(18-70)44(66)56(4)32(20-72)46(68)74-21-27(39(61)47-15-35(53)59)51-41(63)37-33(57)13-23-9-5-7-11-25(23)49-37/h5-14,27-32,57-58,69-72H,15-22H2,1-4H3,(H,47,61)(H,48,62)(H,51,63)(H,52,64)/t27-,28-,29+,30+,31+,32+/m0/s1
InChIKey:
Databases
MetaCyc:
CPD-18560
PubChem (CID):
102515464
MetaNetX:
MNXM165125