18-carboxy candicinolide
Chemical Formula:
C53H72NO14
Molecular Weight:
947.15 Daltons
Monoisotopic Mass:
947.5031060579 Daltons
SMILES:
CC2(C=CC=CC=CC=CC=CC=CC=CC(O)CC1(OC(O)(CC(O)C(C([O-])=O)1)CC(O)CC(O)CCCC(=O)CCCC(=O)CC(=O)OC2C(C)CC(C)C(O)CC(=O)C3(C=CC(N)=CC=3)))
InChI:
1S/C53H73NO14/c1-35-18-14-12-10-8-6-4-5-7-9-11-13-15-19-42(57)30-48-50(52(64)65)47(62)34-53(66,68-48)33-44(59)29-41(56)22-16-20-40(55)21-17-23-43(58)31-49(63)67-51(35)37(3)28-36(2)45(60)32-46(61)38-24-26-39(54)27-25-38/h4-15,18-19,24-27,35-37,41-42,44-45,47-48,50-51,56-57,59-60,62,66H,16-17,20-23,28-34,54H2,1-3H3,(H,64,65)/p-1/b5-4+,8-6+,9-7+,12-10+,13-11+,18-14+,19-15+
InChIKey:
Databases
MetaCyc:
CPD-17210
PubChem (CID):
91820409
MetaNetX:
MNXM147367