SPONGISTATIN 1

148179-94-6

MFCD00932067

C63 H95 Cl O21

1223.88

InChI=1S/C63H95ClO21/c1-33(19-42(67)18-17-35(3)64)20-53-55(72)57-39(7)58(79-53)59(73)63(75)31-51(70)37(5)52(85-63)16-14-12-13-15-44-22-43(68)27-61(81-44)29-47(76-11)23-45(82-61)25-50(69)38(6)56(78-41(9)66)36(4)34(2)21-49-28-60(10,74)32-62(84-49)30-48(77-40(8)65)24-46(83-62)26-54(71)80-57/h13,15,17-18,36-39,42-49,51-53,55-59,67-68,70,72-75H,1-3,12,14,16,19-32H2,4-11H3/b15-13-,18-17+

InChIKey=ICXJVZHDZFXYQC-PJZHGXGWSA-N

CC1C2CCC/C=C\C3CC(CC4(O3)CC(CC(O4)CC(=O)C(C(C(C(=C)CC5CC(CC6(O5)CC(CC(O6)CC(=O)OC7C(C(C(C(O2)(CC1O)O)O)OC(C7O)CC(=C)CC(/C=C/C(=C)Cl)O)C)OC(=O)C)(C)O)C)OC(=O)C)C)OC)O

H bond donor:7

H bond acceptor:21

XLogP3:6.0

Bulk/Fine:F