11056-18-1
SCOPAFUNGIN
Name
SCOPAFUNGIN
Formula
C59 H103 N3 O18
MolWeight
1142.47
1Identification
【Name】
SCOPAFUNGIN
【CAS】
【MDL】
MFCD00865613
【English Synonyms】
【Formula】
C59 H103 N3 O18
【MolWeight】
1142.47
【Inchi】
InChI=1S/C59H103N3O18/c1-34(18-14-12-10-11-13-17-25-62-58(60)61-9)26-38(5)55-37(4)19-15-16-20-45(64)39(6)49(68)28-42(63)27-43(78-54(74)32-53(72)73)29-44-30-51(70)56(75)59(77,80-44)33-52(71)36(3)22-23-46(65)40(7)50(69)31-48(67)35(2)21-24-47(66)41(8)57(76)79-55/h10-11,15-16,19-21,24,34-52,55-56,63-71,75,77H,12-14,17-18,22-23,25-33H2,1-9H3,(H,72,73)(H3,60,61,62)/b11-10+,19-15+,20-16+,24-21+/t34-,35?,36?,37?,38+,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,55?,56?,59?/m0/s1
【InChIKey】
InChIKey=VAYOSPAPALLOIO-GVVCSULGSA-N
【SMILES】
CC1CCC(C(C(CC(C(/C=C/C(C(C(=O)OC(C(/C=C/C=C/C(C(C(CC(CC(CC2CC(C(C(O2)(CC1O)O)O)O)OC(=O)CC(=O)O)O)O)C)O)C)[C@H](C)C[C@@H](C)CCC/C=C/CCCNC(=N)NC)C)O)C)O)O)C)O
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:15
H bond acceptor:21
XLogP3:-2.0
Bulk/Fine:F